methyl 5-cyano-6-[4-(acetamidomethyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 327485
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C17H22N4O3/c1-11-15(17(23)24-3)8-14(9-18)16(20-11)21-6-4-13(5-7-21)10-19-12(2)22/h8,13H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: LZPZNYOFJHYTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[4-(acetamidomethyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[4-(acetamidomethyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 6-{4-[(acetylamino)methyl]-1-piperidinyl}-5-cyano-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 14.419875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9395301
• LogD (pH = 7.4): 0.9396418
• Log P: 0.93964326
• 摩尔折射率: 90.6252 cm^3
• 极化性: 33.846092 Å^3
• 极化表面积: 95.32 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5