N-(propan-2-yl)-1-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 447567
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-5-19-18(14-22-24-19)21(28)26-12-8-17(9-13-26)25-10-6-16(7-11-25)20(27)23-15(2)3/h14-17H,4-13H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: ADDSQIGQTRUAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.47489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1414862
• LogD (pH = 7.4): -0.64352167
• Log P: 1.1419301
• 摩尔折射率: 112.1559 cm^3
• 极化性: 42.48844 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.04
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6