1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 649239
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H33N5O2/c1-14-19(15(2)24-23-14)12-22-20(27)17-4-3-9-26(13-17)18-7-10-25(11-8-18)21(28)16-5-6-16/h16-18H,3-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: XFEXZKSMRSXYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 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: 14.884438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1553173
• LogD (pH = 7.4): -1.8578988
• Log P: 0.2290063
• 摩尔折射率: 110.0976 cm^3
• 极化性: 41.89225 Å^3

Provided by Chembridge

• 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
• Log P: 0.77
• LOG S: -2.68