1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 564405
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3c[nH]nc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H31N5O2/c26-19(21-8-5-15-12-22-23-13-15)17-2-1-9-25(14-17)18-6-10-24(11-7-18)20(27)16-3-4-16/h12-13,16-18H,1-11,14H2,(H,21,26)(H,22,23)
• InChIKey: MRFOKURVDSBYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.270482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.202391
• LogD (pH = 7.4): -1.9291399
• Log P: 0.18673602
• 摩尔折射率: 105.1114 cm^3
• 极化性: 40.212605 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: 0.23
• LOG S: -3.43
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6