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

• ChemBase编号: 651684
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N1CC(Cc2c(C)cccc2)(CO)CCC1)NCc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)NCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-18-8-5-6-11-20(18)14-22(17-25)12-7-13-24(16-22)21(26)23-15-19-9-3-2-4-10-19/h2-6,8-11,25H,7,12-17H2,1H3,(H,23,26)
• InChIKey: YMURLRPJYRRXPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.903509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.43603
• LogD (pH = 7.4): 3.4360301
• Log P: 3.4360301
• 摩尔折射率: 104.9689 cm^3
• 极化性: 40.501167 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5