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

• ChemBase编号: 377671
• 分子式: C25H22F2N4O3S
• 平均质量: 496.5289864
• 单一同位素质量: 496.13806802
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2cc(c(cc2)F)F)CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C1CCN(CC1)C(=O)c1ccc(c(c1)F)F)c1cccnc1
• InChI: InChI=1S/C25H22F2N4O3S/c26-20-4-3-17(12-21(20)27)22(32)30-9-5-18(6-10-30)25(19-2-1-8-28-13-19)23(33)31(24(34)29-25)14-16-7-11-35-15-16/h1-4,7-8,11-13,15,18H,5-6,9-10,14H2,(H,29,34)
• InChIKey: RDBYMOWUUYSJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.136627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8696926
• LogD (pH = 7.4): 2.9253945
• Log P: 2.926965
• 摩尔折射率: 125.4705 cm^3
• 极化性: 47.111454 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.85
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5