1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 407981
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1)NCc1cccnc1
• InChI: InChI=1S/C21H28N6O2/c28-20(23-14-16-3-1-8-22-13-16)17-4-2-10-27(15-17)18-6-11-26(12-7-18)21(29)19-5-9-24-25-19/h1,3,5,8-9,13,17-18H,2,4,6-7,10-12,14-15H2,(H,23,28)(H,24,25)
• InChIKey: JKAGDTZFTDOGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(1H-pyrazol-3-ylcarbonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.374278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2876906
• LogD (pH = 7.4): -1.8778613
• Log P: -0.12978731
• 摩尔折射率: 111.0988 cm^3
• 极化性: 42.065422 Å^3
• 极化表面积: 94.22 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: 2
• Log P: -1.5
• LOG S: -0.82
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5