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

• ChemBase编号: 437121
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(OC)cccc2)CC1)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
• InChI: InChI=1S/C30H34N4O3/c1-37-27-13-6-5-11-24(27)22-33-18-14-25(15-19-33)30(21-23-9-3-2-4-10-23)28(35)34(29(36)32-30)20-16-26-12-7-8-17-31-26/h2-13,17,25H,14-16,18-22H2,1H3,(H,32,36)
• InChIKey: PUIRBMJLAHUAQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.266799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1918385
• LogD (pH = 7.4): 3.0068262
• Log P: 3.953998
• 摩尔折射率: 142.9982 cm^3
• 极化性: 55.71903 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8