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

• ChemBase编号: 428531
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CCC(C2(C(=O)NC(=O)N2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H30N4O2/c1-18-22(21-9-5-6-10-23(21)27-18)17-30-15-12-20(13-16-30)26(24(31)28-25(32)29-26)14-11-19-7-3-2-4-8-19/h2-10,20,27H,11-17H2,1H3,(H2,28,29,31,32)
• InChIKey: AZAILIVAOOYECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.246781
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4687296
• LogD (pH = 7.4): 1.873751
• Log P: 3.506234
• 摩尔折射率: 125.8426 cm^3
• 极化性: 49.647697 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 3.57
• LOG S: -5.0
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6