N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 533262
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-18-11-10-17(20(22-18)26-2)19(24)21-16-9-6-12-23(14-16)13-15-7-4-3-5-8-15/h10-11,15-16H,3-9,12-14H2,1-2H3,(H,21,24)
• InChIKey: LZZSQVVVQQQNIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.426897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11590736
• LogD (pH = 7.4): 1.7226555
• Log P: 3.3019545
• 摩尔折射率: 102.4049 cm^3
• 极化性: 39.482395 Å^3
• 极化表面积: 63.69 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: 4.73
• LOG S: -4.34
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4