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

• ChemBase编号: 349764
• 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)c2ccc(cc2)C)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H38N4O3/c1-18(2)10-13-25(23(31)29(24(32)26-25)17-16-27(4)5)21-11-14-28(15-12-21)22(30)20-8-6-19(3)7-9-20/h6-9,18,21H,10-17H2,1-5H3,(H,26,32)
• InChIKey: XPPQMWQNHDDLGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.677077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3235908
• LogD (pH = 7.4): 2.0707717
• Log P: 3.2173982
• 摩尔折射率: 126.9471 cm^3
• 极化性: 48.720795 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: -5.28
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6