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

• ChemBase编号: 844156
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccc(cc1)OC)C1N(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CCCCN1C)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-24-15-6-4-8-21(24)22(26)25(17-19-7-3-5-14-23-19)16-13-18-9-11-20(27-2)12-10-18/h3,5,7,9-12,14,21H,4,6,8,13,15-17H2,1-2H3
• InChIKey: WXMXYNDALPHGFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.641555
• LogD (pH = 7.4): 2.3512094
• Log P: 2.8146203
• 摩尔折射率: 107.3399 cm^3
• 极化性: 41.965076 Å^3
• 极化表面积: 45.67 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: 2.41
• LOG S: -2.64
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7