N-[(3-chlorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 456061
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(Cl)ccc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-27-19-8-3-2-6-16(19)13-24-14-17(9-10-20(24)25)21(26)23-12-15-5-4-7-18(22)11-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: JCNFTXOPDVIHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.719066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7793405
• LogD (pH = 7.4): 2.7793405
• Log P: 2.7793405
• 摩尔折射率: 105.0536 cm^3
• 极化性: 40.72738 Å^3
• 极化表面积: 58.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 58.64 Å^2