N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,4-difluorophenyl)-N-methylacetamide

• ChemBase ID: 839697
• Molecular Formular: C23H27ClF2N2O
• Molecular Mass: 420.9230864
• Monoisotopic Mass: 420.17799761
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C23H27ClF2N2O/c1-27(23(29)15-19-4-7-21(25)22(26)14-19)16-18-9-12-28(13-10-18)11-8-17-2-5-20(24)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
• InChIKey: JTZMRDZJIHKFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,4-difluorophenyl)-N-methylacetamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3,4-difluorophenyl)-N-methylacetamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2-(3,4-difluorophenyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4235002
• LogD (pH = 7.4): 3.0004537
• Log P: 4.641393
• Molar Refractivity: 113.8555 cm^3
• Polarizability: 43.297256 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.5
• LOG S: -5.5
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7