1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 512708
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(16-19-5-3-4-13-23-19)22(27)18-8-11-21(26)25(15-18)14-12-17-6-9-20(28-2)10-7-17/h3-7,9-10,13,18H,8,11-12,14-16H2,1-2H3
• InChIKey: KZPSWCSZZABLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.533733
• LogD (pH = 7.4): 1.5512048
• Log P: 1.5514326
• 摩尔折射率: 107.2214 cm^3
• 极化性: 41.642033 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.35
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6