5-methyl-5-(1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 600215
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-13(2)25-16-7-5-4-6-15(16)21-17(25)12-24-10-8-14(9-11-24)20(3)18(26)22-19(27)23-20/h4-7,13-14H,8-12H2,1-3H3,(H2,22,23,26,27)
• InChIKey: YHTIQEQSNCMTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.18057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31238198
• LogD (pH = 7.4): 1.3556991
• Log P: 1.7628654
• 摩尔折射率: 102.688 cm^3
• 极化性: 40.985943 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4