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1-[(3-chlorophenyl)methyl]-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

ChemBase ID: 323649
Molecular Formular: C22H30ClN5
Molecular Mass: 399.9601
Monoisotopic Mass: 399.21897367
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(Cc2cc(Cl)ccc2)CC1)CN1CCCC1)C1CC1
Canonical SMILES:
Clc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
InChI:
InChI=1S/C22H30ClN5/c23-19-5-3-4-17(14-19)15-27-12-8-18(9-13-27)22-25-24-21(28(22)20-6-7-20)16-26-10-1-2-11-26/h3-5,14,18,20H,1-2,6-13,15-16H2
InChIKey:
CNSTUCRXHSSQKQ-UHFFFAOYSA-N

Cite this record

CBID:323649 http://www.chembase.cn/molecule-323649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-chlorophenyl)methyl]-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
IUPAC Traditional name
1-[(3-chlorophenyl)methyl]-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
Synonyms
1-(3-chlorobenzyl)-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.0702372  LogD (pH = 7.4) 2.105787 
Log P 2.9421337  Molar Refractivity 116.332 cm3
Polarizability 44.202858 Å3 Polar Surface Area 37.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.92  LOG S -3.6 
Polar Surface Area 37.19 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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