N-(2,5-dimethoxyphenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 510942
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1CC(OCc2ncccc2)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCC(C1)OCc1ccccn1)OC
• InChI: InChI=1S/C20H25N3O4/c1-25-16-8-9-19(26-2)18(12-16)22-20(24)23-11-5-7-17(13-23)27-14-15-6-3-4-10-21-15/h3-4,6,8-10,12,17H,5,7,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: QYAGCUCGABGHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0081422
• LogD (pH = 7.4): 2.0161548
• Log P: 2.0162818
• 摩尔折射率: 102.5057 cm^3
• 极化性: 39.25785 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.27
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6