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4-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine

ChemBase ID: 321710
Molecular Formular: C28H25ClN4O
Molecular Mass: 468.9773
Monoisotopic Mass: 468.17168912
SMILES and InChIs

SMILES:
n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1
Canonical SMILES:
Clc1cccc(c1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
InChI:
InChI=1S/C28H25ClN4O/c1-19-6-2-3-10-24(19)25-18-31-27(22-8-5-13-30-17-22)32-26(25)20-11-14-33(15-12-20)28(34)21-7-4-9-23(29)16-21/h2-10,13,16-18,20H,11-12,14-15H2,1H3
InChIKey:
JCFICJXALSWDAA-UHFFFAOYSA-N

Cite this record

CBID:321710 http://www.chembase.cn/molecule-321710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
IUPAC Traditional name
4-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
Synonyms
4-[1-(3-chlorobenzoyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11186176 external link Add to cart
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) 5.544151  LogD (pH = 7.4) 5.552753 
Log P 5.552864  Molar Refractivity 146.2182 cm3
Polarizability 53.431103 Å3 Polar Surface Area 58.98 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.04  LOG S -7.63 
Polar Surface Area 58.98 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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