N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 765717
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-26-18-10-9-17(20(23-18)27-2)19(25)22-16-4-3-11-24(13-16)12-14-5-7-15(21)8-6-14/h5-10,16H,3-4,11-13H2,1-2H3,(H,22,25)
• InChIKey: YAFQQWSWAXNJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxypyridine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2,6-dimethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.426876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0692034
• LogD (pH = 7.4): 3.3882267
• Log P: 3.516189
• 摩尔折射率: 106.0773 cm^3
• 极化性: 40.630173 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: 4.66
• LOG S: -4.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4