N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 656642
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(N1CC(Cc2c(C)cccc2)(CO)CCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1ccc(c(c1)Cl)C)Cc1ccccc1C
• InChI: InChI=1S/C22H27ClN2O2/c1-16-6-3-4-7-18(16)13-22(15-26)10-5-11-25(14-22)21(27)24-19-9-8-17(2)20(23)12-19/h3-4,6-9,12,26H,5,10-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: CLHQESFBWVVXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4691515
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.8465915
• LogD (pH = 7.4): 4.846591
• Log P: 4.8465915
• 摩尔折射率: 111.7607 cm^3
• 极化性: 42.2679 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4