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

• ChemBase编号: 763430
• 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)NCc3n(ccn3)CC)CCC2)CC1)C1CC1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H33N5O2/c1-2-24-13-9-22-19(24)14-23-20(27)17-4-3-10-26(15-17)18-7-11-25(12-8-18)21(28)16-5-6-16/h9,13,16-18H,2-8,10-12,14-15H2,1H3,(H,23,27)
• InChIKey: WBOBYDKMVCPFCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.710676
• LogD (pH = 7.4): -2.0018997
• Log P: 0.12907128
• 摩尔折射率: 108.5961 cm^3
• 极化性: 41.976524 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: 0.28
• LOG S: -3.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6