N-cyclopropyl-1-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 390096
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C22H29N5O2/c28-21(23-16-7-8-16)15-4-3-11-27(14-15)17-9-12-26(13-10-17)22(29)20-18-5-1-2-6-19(18)24-25-20/h1-2,5-6,15-17H,3-4,7-14H2,(H,23,28)(H,24,25)
• InChIKey: ORNLBFBYMMIJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(1H-indazol-3-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.257642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2256193
• LogD (pH = 7.4): -0.8353401
• Log P: 0.82283
• 摩尔折射率: 112.182 cm^3
• 极化性: 43.814724 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.84
• LOG S: -4.04
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4