N-(5-chloro-2-methoxyphenyl)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 831738
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: C(=O)(N1CC(Cc2c(C)cccc2)(CO)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)(CO)Cc1ccccc1C)Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-16-6-3-4-7-17(16)13-22(15-26)10-5-11-25(14-22)21(27)24-19-12-18(23)8-9-20(19)28-2/h3-4,6-9,12,26H,5,10-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: PZPFUKMPVUKGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-(hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.701984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1754985
• LogD (pH = 7.4): 4.1754785
• Log P: 4.175499
• 摩尔折射率: 113.1827 cm^3
• 极化性: 43.025467 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: 3.81
• LOG S: -5.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4