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

• ChemBase编号: 737452
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C1(C(=O)N(CCn2nccc2)C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)N(CCn1cccn1)C
• InChI: InChI=1S/C21H33N5O2/c1-23(14-15-26-11-3-9-22-26)20(27)18-4-2-10-25(16-18)19-7-12-24(13-8-19)21(28)17-5-6-17/h3,9,11,17-19H,2,4-8,10,12-16H2,1H3
• InChIKey: WEXOVOXQMLCCQH-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-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.074358
• LogD (pH = 7.4): -1.8272556
• Log P: 0.3226747
• 摩尔折射率: 119.9455 cm^3
• 极化性: 42.05192 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.52
• LOG S: -2.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6