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

• ChemBase编号: 398904
• 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)NCCCn3cncc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCn1cncc1
• InChI: InChI=1S/C21H33N5O2/c27-20(23-8-2-10-24-14-9-22-16-24)18-3-1-11-26(15-18)19-6-12-25(13-7-19)21(28)17-4-5-17/h9,14,16-19H,1-8,10-13,15H2,(H,23,27)
• InChIKey: JSWBISUAGWBNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.628582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.085518
• LogD (pH = 7.4): -2.3482351
• Log P: -0.16369563
• 摩尔折射率: 108.8623 cm^3
• 极化性: 42.05779 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: 0.06
• LOG S: -3.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7