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

• ChemBase编号: 337481
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C21H29N5O/c1-15-4-5-16(13-22)20(23-15)25-11-8-19(9-12-25)26-10-2-3-17(14-26)21(27)24-18-6-7-18/h4-5,17-19H,2-3,6-12,14H2,1H3,(H,24,27)
• InChIKey: BBCWEGDHUIWMSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7851048
• LogD (pH = 7.4): -0.44303116
• Log P: 1.5836633
• 摩尔折射率: 106.5654 cm^3
• 极化性: 40.498863 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: 1.51
• LOG S: -3.43
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 4