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

• ChemBase编号: 697075
• 分子式: C25H38N4O4
• 平均质量: 458.59362
• 单一同位素质量: 458.28930572
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(OC)ccc2)CC1)CCN(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C25H38N4O4/c1-18(2)9-12-25(23(31)29(24(32)26-25)16-15-27(3)4)20-10-13-28(14-11-20)22(30)19-7-6-8-21(17-19)33-5/h6-8,17-18,20H,9-16H2,1-5H3,(H,26,32)
• InChIKey: OKFYDHAXDZKGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34750104
• LogD (pH = 7.4): 1.3996569
• Log P: 2.5463054
• 摩尔折射率: 128.3691 cm^3
• 极化性: 49.48558 Å^3
• 极化表面积: 82.19 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: 1.98
• LOG S: -4.55
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6