methyl 5-cyano-2-methyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 862654
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-17(20(26)27-2)12-16(13-21)18(22-14)23-10-6-15(7-11-23)19(25)24-8-4-3-5-9-24/h12,15H,3-11H2,1-2H3
• InChIKey: NPTJXSMVEQUGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[4-(1-piperidinylcarbonyl)-1-piperidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0127907
• LogD (pH = 7.4): 2.012903
• Log P: 2.0129044
• 摩尔折射率: 103.1211 cm^3
• 极化性: 38.629963 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.67
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 4