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

• ChemBase编号: 478573
• 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)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H31N5O2/c1-2-18-17(12-21-23-18)20(27)24-10-7-16(8-11-24)25-9-3-4-14(13-25)19(26)22-15-5-6-15/h12,14-16H,2-11,13H2,1H3,(H,21,23)(H,22,26)
• InChIKey: SGXXDQGWVTUGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.434296
• Log P: 0.54545045
• 摩尔折射率: 105.4447 cm^3
• 极化性: 39.928246 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
• Acid pKa: 11.535969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.806859

Provided by Chembridge

• Log P: 0.18
• LOG S: -3.39
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2