1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 821381
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H31N5O/c1-15-12-16(2)24-21(20(15)13-23)26-10-7-19(8-11-26)27-9-3-4-17(14-27)22(28)25-18-5-6-18/h12,17-19H,3-11,14H2,1-2H3,(H,25,28)
• InChIKey: KPNJPYDSTVADEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(3-cyano-4,6-dimethylpyridin-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.211673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3000073
• LogD (pH = 7.4): 0.05904518
• Log P: 2.0970848
• 摩尔折射率: 111.6066 cm^3
• 极化性: 42.262424 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.93
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4