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

• ChemBase编号: 397318
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O2/c1-2-29-21(8-12-26-29)23(31)27-14-9-20(10-15-27)28-13-5-6-18(17-28)22(30)25-16-19-7-3-4-11-24-19/h3-4,7-8,11-12,18,20H,2,5-6,9-10,13-17H2,1H3,(H,25,30)
• InChIKey: SPGDMNQQDGESEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.35
• 极化表面积: 83.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.173842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1532075
• LogD (pH = 7.4): -1.830485
• Log P: 0.23673764
• 摩尔折射率: 130.7907 cm^3
• 极化性: 45.6598 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6