1-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase ID: 560859
• Molecular Formular: C26H35N3O2
• Molecular Mass: 421.575
• Monoisotopic Mass: 421.27292738
• SMILES: N1(C2CCN(Cc3c(O)cccc3)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1O)NCCc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c30-25-9-5-4-8-23(25)20-28-16-13-24(14-17-28)29-18-11-22(12-19-29)26(31)27-15-10-21-6-2-1-3-7-21/h1-9,22,24,30H,10-20H2,(H,27,31)
• InChIKey: SVNPJNGFUKCPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• Synonyms: 1'-(2-hydroxybenzyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.576641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.246038
• LogD (pH = 7.4): 0.4986998
• Log P: 1.8140196
• Molar Refractivity: 126.5011 cm^3
• Polarizability: 49.130043 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.74
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7