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

• ChemBase编号: 726373
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c(n(nc1)C)C)CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H33N5O2/c1-15-18(13-23-24(15)2)12-22-20(27)17-4-3-9-26(14-17)19-7-10-25(11-8-19)21(28)16-5-6-16/h13,16-17,19H,3-12,14H2,1-2H3,(H,22,27)
• InChIKey: SNFPJBKONOEPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3906975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1612165
• LogD (pH = 7.4): -1.8674054
• Log P: 0.22131221
• 摩尔折射率: 120.7221 cm^3
• 极化性: 41.89176 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.47
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5