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

• ChemBase编号: 348254
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(Cl)cccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-28-20-9-5-3-7-17(20)14-25-15-18(10-11-21(25)26)22(27)24-13-12-16-6-2-4-8-19(16)23/h2-9,18H,10-15H2,1H3,(H,24,27)
• InChIKey: NIOBMSCCGVOQCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.947272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0680015
• LogD (pH = 7.4): 3.0680017
• Log P: 3.0680017
• 摩尔折射率: 109.8086 cm^3
• 极化性: 42.569916 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6