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

• ChemBase编号: 422098
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(ccc2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C25H38N4O3/c1-18(2)9-12-25(23(31)29(24(32)26-25)16-15-27(4)5)21-10-13-28(14-11-21)22(30)20-8-6-7-19(3)17-20/h6-8,17-18,21H,9-16H2,1-5H3,(H,26,32)
• InChIKey: IJZJKDQMWKZDFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.601906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.323591
• LogD (pH = 7.4): 2.0707657
• Log P: 3.2173982
• 摩尔折射率: 126.9471 cm^3
• 极化性: 48.720856 Å^3
• 极化表面积: 72.96 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: 2.25
• LOG S: -5.27
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6