4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 377151
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)Nc1c(ccc(c1)C)OC
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cc(C)ccc1OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-16-3-8-20(28-2)19(13-16)24-21(27)25-11-9-22(15-26,10-12-25)14-17-4-6-18(23)7-5-17/h3-8,13,26H,9-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: BDTBVJFLTXLONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-chlorobenzyl)-4-(hydroxymethyl)-N-(2-methoxy-5-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.888269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0195913
• LogD (pH = 7.4): 4.019578
• Log P: 4.0195913
• 摩尔折射率: 113.3367 cm^3
• 极化性: 42.94981 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4