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ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate

ChemBase ID: 460286
Molecular Formular: C24H29NO4
Molecular Mass: 395.49136
Monoisotopic Mass: 395.20965841
SMILES and InChIs

SMILES:
c1(c2OCOc2ccc1)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1
Canonical SMILES:
CCOC(=O)C1(CCN(CC1)Cc1cccc2c1OCO2)CCc1ccccc1
InChI:
InChI=1S/C24H29NO4/c1-2-27-23(26)24(12-11-19-7-4-3-5-8-19)13-15-25(16-14-24)17-20-9-6-10-21-22(20)29-18-28-21/h3-10H,2,11-18H2,1H3
InChIKey:
QYZFKUSCMYNTTC-UHFFFAOYSA-N

Cite this record

CBID:460286 http://www.chembase.cn/molecule-460286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-4-(2-phenylethyl)piperidine-4-carboxylate
Synonyms
ethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 2.5575116  LogD (pH = 7.4) 4.2484465 
Log P 4.692644  Molar Refractivity 112.0652 cm3
Polarizability 44.20198 Å3 Polar Surface Area 48.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.59  LOG S -3.95 
Polar Surface Area 48.0 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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