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

• ChemBase编号: 448201
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-27-19-7-3-5-16(11-19)13-24-14-17(8-9-20(24)25)21(26)23-12-15-4-2-6-18(22)10-15/h2-7,10-11,17H,8-9,12-14H2,1H3,(H,23,26)
• InChIKey: ZUUSQDLJBNAVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594282
• 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: 40.72717 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5