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

• ChemBase编号: 633417
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H33N5O2/c1-24(10-6-16-13-22-23-14-16)20(27)18-3-2-9-26(15-18)19-7-11-25(12-8-19)21(28)17-4-5-17/h13-14,17-19H,2-12,15H2,1H3,(H,22,23)
• InChIKey: ADCVVDCVGMSHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.986629
• LogD (pH = 7.4): -1.7395185
• Log P: 0.4104121
• 摩尔折射率: 110.0081 cm^3
• 极化性: 42.05058 Å^3
• 极化表面积: 72.54 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: 0.55
• LOG S: -2.5
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6