5-benzyl-5-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 548341
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C29H31N3O2/c1-21-8-5-6-13-26(21)24-12-7-11-23(18-24)20-32-16-14-25(15-17-32)29(27(33)30-28(34)31-29)19-22-9-3-2-4-10-22/h2-13,18,25H,14-17,19-20H2,1H3,(H2,30,31,33,34)
• InChIKey: USBKCLJCBIWSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(2'-methyl-3-biphenylyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.231896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0439205
• LogD (pH = 7.4): 3.6549375
• Log P: 4.9557257
• 摩尔折射率: 135.1828 cm^3
• 极化性: 53.58636 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.69
• LOG S: -5.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6