5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 719706
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C(=O)C(CC)C)CC1)CCc1sccc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)C
• InChI: InChI=1S/C25H30N4O4S/c1-3-17(2)21(30)22(31)28-12-8-18(9-13-28)25(19-6-4-11-26-16-19)23(32)29(24(33)27-25)14-10-20-7-5-15-34-20/h4-7,11,15-18H,3,8-10,12-14H2,1-2H3,(H,27,33)
• InChIKey: HRXPJYGMEAEZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-methyl-2-oxopentanoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.704799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1285334
• LogD (pH = 7.4): 3.1848023
• Log P: 3.185798
• 摩尔折射率: 128.1651 cm^3
• 极化性: 49.432213 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -6.09
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7