5-benzyl-5-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 400218
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(CC)C)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCN1CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H38N4O3/c1-3-20(2)23(31)29-15-11-22(12-16-29)26(19-21-9-5-4-6-10-21)24(32)30(25(33)27-26)18-17-28-13-7-8-14-28/h4-6,9-10,20,22H,3,7-8,11-19H2,1-2H3,(H,27,33)
• InChIKey: XNRUHCWDIVQPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(2-methylbutanoyl)-4-piperidinyl]-3-[2-(1-pyrrolidinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.728322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.103764705
• LogD (pH = 7.4): 1.8679931
• Log P: 2.901338
• 摩尔折射率: 128.9232 cm^3
• 极化性: 50.127438 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: 1.54
• LOG S: -3.55
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7