1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 615764
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccnn1C)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-26-20(7-11-25-26)22(30)27-13-8-19(9-14-27)28-12-4-5-17(16-28)21(29)24-15-18-6-2-3-10-23-18/h2-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,1H3,(H,24,29)
• InChIKey: IGPNENHWBRVIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.174595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.510206
• LogD (pH = 7.4): -2.18802
• Log P: -0.120070316
• 摩尔折射率: 126.0421 cm^3
• 极化性: 43.821938 Å^3
• 极化表面积: 83.36 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: -1.65
• LOG S: -0.79
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5