5-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 378497
• 分子式: C24H28ClN3O3S
• 平均质量: 474.01542
• 单一同位素质量: 473.15399045
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(Cl)ccc2)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C24H28ClN3O3S/c1-16(2)14-24(22(30)28(23(31)26-24)15-20-7-4-12-32-20)18-8-10-27(11-9-18)21(29)17-5-3-6-19(25)13-17/h3-7,12-13,16,18H,8-11,14-15H2,1-2H3,(H,26,31)
• InChIKey: NSAFBYVBQRBPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-chlorobenzoyl)-4-piperidinyl]-5-isobutyl-3-(2-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.991317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.482161
• LogD (pH = 7.4): 4.482053
• Log P: 4.482163
• 摩尔折射率: 125.5931 cm^3
• 极化性: 48.225452 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.79
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5