5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 424571
• 分子式: C26H40N4O5
• 平均质量: 488.6196
• 单一同位素质量: 488.2998704
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(c(OC)ccc2)OC)CC1)CCN(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H40N4O5/c1-18(2)10-13-26(24(32)30(25(33)27-26)17-16-28(3)4)19-11-14-29(15-12-19)23(31)20-8-7-9-21(34-5)22(20)35-6/h7-9,18-19H,10-17H2,1-6H3,(H,27,33)
• InChIKey: UZIUEFAVUBQZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.254517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5051712
• LogD (pH = 7.4): 1.2419561
• Log P: 2.3886342
• 摩尔折射率: 134.8323 cm^3
• 极化性: 52.021893 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.38
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6