3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-[1-(3-phenylbutyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 450063
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CCC(c2ccccc2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C29H39N3O4/c1-22(24-9-5-4-6-10-24)12-15-31-16-13-25(14-17-31)29(21-23-8-7-11-26(20-23)36-3)27(33)32(18-19-35-2)28(34)30-29/h4-11,20,22,25H,12-19,21H2,1-3H3,(H,30,34)
• InChIKey: WIYMHSVNUHWKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-[1-(3-phenylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-[1-(3-phenylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-3-(2-methoxyethyl)-5-[1-(3-phenylbutyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.505395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71605384
• LogD (pH = 7.4): 1.9986652
• Log P: 3.968074
• 摩尔折射率: 141.3134 cm^3
• 极化性: 55.005524 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.14
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9