1,3-dimethyl-4-[(1-{[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 755565
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]ccc2)CC1)CN1C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C20H29N7O2/c1-15-19(28)24(2)10-11-26(15)13-17-14-27(23-22-17)12-16-5-8-25(9-6-16)20(29)18-4-3-7-21-18/h3-4,7,14-16,21H,5-6,8-13H2,1-2H3
• InChIKey: OHWUROSSQVXEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[(1-{[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[(1-{[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 1,3-dimethyl-4-[(1-{[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.760817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048444413
• LogD (pH = 7.4): 0.12600738
• Log P: 0.1270917
• 摩尔折射率: 121.4111 cm^3
• 极化性: 41.573914 Å^3
• 极化表面积: 90.36 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.45
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5