5-benzyl-5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 372894
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)C)C)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1ccccn1)(Cc1ccccc1)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C31H36N4O2/c1-23-11-12-26(20-24(23)2)22-34-17-13-27(14-18-34)31(21-25-8-4-3-5-9-25)29(36)35(30(37)33-31)19-15-28-10-6-7-16-32-28/h3-12,16,20,27H,13-15,17-19,21-22H2,1-2H3,(H,33,37)
• InChIKey: OWBHSICCRAQJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• 极化性: 56.741634 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 11.443759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9684968
• LogD (pH = 7.4): 3.6637576
• Log P: 5.138512
• 摩尔折射率: 146.6174 cm^3

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.46