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

• ChemBase编号: 546767
• 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)NCCn3c(ncc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCn1ccnc1C
• InChI: InChI=1S/C21H33N5O2/c1-16-22-8-13-24(16)14-9-23-20(27)18-3-2-10-26(15-18)19-6-11-25(12-7-19)21(28)17-4-5-17/h8,13,17-19H,2-7,9-12,14-15H2,1H3,(H,23,27)
• InChIKey: SGCSTDZKGFXTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.501275
• LogD (pH = 7.4): -2.4578373
• Log P: -0.100590646
• 摩尔折射率: 108.4376 cm^3
• 极化性: 41.981365 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: -0.08
• LOG S: -3.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6