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

• ChemBase编号: 765397
• 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(CCc2ncccc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(14-12-19-8-5-6-13-23-19)22(27)18-10-11-21(26)25(16-18)15-17-7-3-4-9-20(17)28-2/h3-9,13,18H,10-12,14-16H2,1-2H3
• InChIKey: YOUMUUBQHWBTQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4558105
• LogD (pH = 7.4): 1.4991996
• Log P: 1.4997841
• 摩尔折射率: 107.1658 cm^3
• 极化性: 41.641792 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: 1.42
• LOG S: -2.73
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6