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

• ChemBase编号: 650004
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N5O2/c1-2-15-12-18(23-22-15)20(27)24-10-7-17(8-11-24)25-9-3-4-14(13-25)19(26)21-16-5-6-16/h12,14,16-17H,2-11,13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: KXBUJYIXCAHZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.987815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.903369
• LogD (pH = 7.4): -1.5736368
• Log P: -0.06137336
• 摩尔折射率: 105.3222 cm^3
• 极化性: 39.929634 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.86
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5