methyl 5-cyano-2-methyl-6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 782715
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-17(19(25)26-3)9-16(10-20)18(22-13)24-7-4-5-15(12-24)11-23-8-6-21-14(23)2/h6,8-9,15H,4-5,7,11-12H2,1-3H3
• InChIKey: HSQXHEZCEWFJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97659904
• LogD (pH = 7.4): 1.7451607
• Log P: 1.9893289
• 摩尔折射率: 99.514 cm^3
• 极化性: 37.023495 Å^3
• 极化表面积: 84.04 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: 0
• Log P: 2.41
• LOG S: -4.1
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 5