5-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 472394
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(Cl)cccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C24H28ClN3O2/c25-21-11-5-4-10-19(21)17-28-15-12-20(13-16-28)24(22(29)26-23(30)27-24)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20H,6,9,12-17H2,(H2,26,27,29,30)
• InChIKey: NSVVVMICNJGTJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.929997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.141828
• LogD (pH = 7.4): 3.8976822
• Log P: 4.4706006
• 摩尔折射率: 119.0122 cm^3
• 极化性: 46.294315 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7