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

• ChemBase编号: 353660
• 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(cc(c2)F)F)CC1)Cc1cscc1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1
• InChI: InChI=1S/C25H22F2N4O3S/c26-20-10-17(11-21(27)12-20)22(32)30-7-3-18(4-8-30)25(19-2-1-6-28-13-19)23(33)31(24(34)29-25)14-16-5-9-35-15-16/h1-2,5-6,9-13,15,18H,3-4,7-8,14H2,(H,29,34)
• InChIKey: GFVOTWFNMUFFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.978968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8696878
• LogD (pH = 7.4): 2.9250503
• Log P: 2.926965
• 摩尔折射率: 125.4705 cm^3
• 极化性: 47.114227 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: 1.89
• LOG S: -6.88
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5