4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 652353
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)NCCc1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)NCCc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O2/c23-20-9-5-4-8-19(20)16-22(17-26)11-14-25(15-12-22)21(27)24-13-10-18-6-2-1-3-7-18/h1-9,26H,10-17H2,(H,24,27)
• InChIKey: UMPGGSHNCUFPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-(2-chlorobenzyl)-4-(hydroxymethyl)-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.629403
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6594071
• LogD (pH = 7.4): 3.6594071
• Log P: 3.6594071
• 摩尔折射率: 109.6415 cm^3
• 极化性: 42.35622 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6