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

• ChemBase编号: 622477
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H33N5O2/c1-15-12-22-19(23-15)14-24(2)20(27)17-4-3-9-26(13-17)18-7-10-25(11-8-18)21(28)16-5-6-16/h12,16-18H,3-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: TUJZTTAWENPMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0239997
• LogD (pH = 7.4): -2.2678082
• Log P: -0.09636651
• 摩尔折射率: 108.439 cm^3
• 极化性: 41.98155 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 0.28
• LOG S: -3.57
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5