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

• ChemBase编号: 780293
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H33N5O2/c1-2-4-19-18(13-22-24-19)21(28)25-11-8-17(9-12-25)26-10-3-5-15(14-26)20(27)23-16-6-7-16/h13,15-17H,2-12,14H2,1H3,(H,22,24)(H,23,27)
• InChIKey: XIHIEKPXXNVKKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.476185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3622603
• LogD (pH = 7.4): -0.98965645
• Log P: 0.99001914
• 摩尔折射率: 110.0457 cm^3
• 极化性: 41.765324 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: 0.71
• LOG S: -2.63
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6