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

• ChemBase编号: 653241
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCn3nc(cc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCn1ccc(n1)C
• InChI: InChI=1S/C21H33N5O2/c1-16-6-13-26(23-16)14-9-22-20(27)18-3-2-10-25(15-18)19-7-11-24(12-8-19)21(28)17-4-5-17/h6,13,17-19H,2-5,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: PALDVNAIYLCVKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1596732
• LogD (pH = 7.4): -1.8855183
• Log P: 0.23036881
• 摩尔折射率: 119.6403 cm^3
• 极化性: 41.972855 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: 0.68
• LOG S: -2.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6