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

• ChemBase编号: 666276
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(N(c3ccccc3)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C29H32N4O2/c1-32(25-10-6-3-7-11-25)26-14-12-23(13-15-26)21-33-18-16-24(17-19-33)29(27(34)30-28(35)31-29)20-22-8-4-2-5-9-22/h2-15,24H,16-21H2,1H3,(H2,30,31,34,35)
• InChIKey: YMSHPARCLKLSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.209813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6898421
• LogD (pH = 7.4): 3.3890522
• Log P: 4.5073695
• 摩尔折射率: 138.3883 cm^3
• 极化性: 53.40727 Å^3
• 极化表面积: 64.68 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: 4.54
• LOG S: -5.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7