1-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 487459
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c23-16-22(8-9-22)21(29)26-12-6-19(7-13-26)27-11-3-4-17(15-27)20(28)25-14-18-5-1-2-10-24-18/h1-2,5,10,17,19H,3-4,6-9,11-15H2,(H,25,28)
• InChIKey: FSPNTNIVAKIESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-cyanocyclopropyl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.885009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.129373
• LogD (pH = 7.4): -1.8146554
• Log P: 0.26334605
• 摩尔折射率: 109.1874 cm^3
• 极化性: 42.345367 Å^3
• 极化表面积: 89.33 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: 1
• Log P: -0.79
• LOG S: -1.68
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 5