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

• ChemBase编号: 833628
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCn3cncc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCn1cncc1
• InChI: InChI=1S/C20H31N5O2/c26-19(22-8-13-23-12-7-21-15-23)17-2-1-9-25(14-17)18-5-10-24(11-6-18)20(27)16-3-4-16/h7,12,15-18H,1-6,8-11,13-14H2,(H,22,26)
• InChIKey: XWDKOZYZZRYYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(imidazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(1H-imidazol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.523955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1443644
• LogD (pH = 7.4): -2.4069157
• Log P: -0.22365537
• 摩尔折射率: 103.9969 cm^3
• 极化性: 40.21971 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6