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

• ChemBase编号: 478980
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C(=O)C(CC)C)CC1)Cc1cscc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1)C
• InChI: InChI=1S/C24H28N4O4S/c1-3-16(2)20(29)21(30)27-10-6-18(7-11-27)24(19-5-4-9-25-13-19)22(31)28(23(32)26-24)14-17-8-12-33-15-17/h4-5,8-9,12-13,15-16,18H,3,6-7,10-11,14H2,1-2H3,(H,26,32)
• InChIKey: GLTRHNXPNZJMTF-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-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-methyl-2-oxopentanoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.638139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7074325
• LogD (pH = 7.4): 2.7636664
• Log P: 2.7646973
• 摩尔折射率: 123.5156 cm^3
• 极化性: 47.596085 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.5
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6