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

• ChemBase编号: 675245
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H33N5O2/c1-23-13-9-22-19(23)15-24(2)20(27)17-4-3-10-26(14-17)18-7-11-25(12-8-18)21(28)16-5-6-16/h9,13,16-18H,3-8,10-12,14-15H2,1-2H3
• InChIKey: HSAYPGVOSAXDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8652248
• LogD (pH = 7.4): -2.1702251
• Log P: -0.0040606125
• 摩尔折射率: 108.7442 cm^3
• 极化性: 41.976723 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.39
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5