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

• ChemBase编号: 390357
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)C)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
• InChI: InChI=1S/C30H34N4O2/c1-23-10-12-25(13-11-23)22-33-18-14-26(15-19-33)30(21-24-7-3-2-4-8-24)28(35)34(29(36)32-30)20-16-27-9-5-6-17-31-27/h2-13,17,26H,14-16,18-22H2,1H3,(H,32,36)
• InChIKey: OCOLFFJFIGBKJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.494206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5169764
• LogD (pH = 7.4): 3.2477634
• Log P: 4.625091
• 摩尔折射率: 141.5762 cm^3
• 极化性: 54.97611 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -6.04
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8