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

• ChemBase编号: 818566
• 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)NCCn3nccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCn1cccn1
• InChI: InChI=1S/C20H31N5O2/c26-19(21-9-14-25-11-2-8-22-25)17-3-1-10-24(15-17)18-6-12-23(13-7-18)20(27)16-4-5-16/h2,8,11,16-18H,1,3-7,9-10,12-15H2,(H,21,26)
• InChIKey: KHYVCLWVRMKXHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2901201
• LogD (pH = 7.4): -2.016877
• Log P: 0.09899864
• 摩尔折射率: 115.0488 cm^3
• 极化性: 40.21394 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.22
• LOG S: -3.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6