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

• ChemBase编号: 378841
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)CCn2c(nc3c2cccc3)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C27H31N5O3/c1-19-28-22-9-5-6-10-23(22)32(19)18-14-24(33)31-16-12-21(13-17-31)27(25(34)29-26(35)30-27)15-11-20-7-3-2-4-8-20/h2-10,21H,11-18H2,1H3,(H2,29,30,34,35)
• InChIKey: HJOBZDSZUGQKDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.183319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.87283
• LogD (pH = 7.4): 2.5299287
• Log P: 2.5542846
• 摩尔折射率: 131.7112 cm^3
• 极化性: 52.106747 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -5.93
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7