methyl 5-cyano-6-{3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}-2-methylpyridine-3-carboxylate

• ChemBase编号: 781156
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: N#Cc1cc(C(=O)OC)c(nc1N1CCCC(C1)CCC(=O)N(C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-16(19(25)26-4)10-15(11-20)18(21-13)23-9-5-6-14(12-23)7-8-17(24)22(2)3/h10,14H,5-9,12H2,1-4H3
• InChIKey: BPMIDAAHZMSZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8735496
• LogD (pH = 7.4): 1.8736607
• Log P: 1.8736621
• 摩尔折射率: 100.0782 cm^3
• 极化性: 37.51433 Å^3
• 极化表面积: 86.53 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: 0
• Log P: 2.24
• LOG S: -3.99
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 6