1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 465712
• 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)NCCCn3nccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCn1cccn1
• InChI: InChI=1S/C21H33N5O2/c27-20(22-9-2-12-26-13-3-10-23-26)18-4-1-11-25(16-18)19-7-14-24(15-8-19)21(28)17-5-6-17/h3,10,13,17-19H,1-2,4-9,11-12,14-16H2,(H,22,27)
• InChIKey: BBBLWKSRPFKMHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2301638
• LogD (pH = 7.4): -1.9569174
• Log P: 0.15895838
• 摩尔折射率: 119.9142 cm^3
• 极化性: 42.05198 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7