N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 487210
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N(Cc1c(ccc(c1)Cl)OC)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)C1CCCN(C1)c1ccccn1)C)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-23(13-16-12-17(21)8-9-18(16)26-2)20(25)15-6-5-11-24(14-15)19-7-3-4-10-22-19/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3
• InChIKey: LRRDCAXPWKQPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.618628
• LogD (pH = 7.4): 3.4546654
• Log P: 3.498349
• 摩尔折射率: 104.3673 cm^3
• 极化性: 39.753666 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5