5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 381013
• 分子式: C23H26F2N4O3S
• 平均质量: 476.5393464
• 单一同位素质量: 476.16936815
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(F)ccc2)F)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C23H26F2N4O3S/c1-3-23(21(31)29(22(32)27-23)12-9-18-14(2)26-13-33-18)15-7-10-28(11-8-15)20(30)16-5-4-6-17(24)19(16)25/h4-6,13,15H,3,7-12H2,1-2H3,(H,27,32)
• InChIKey: GHLKIXJGINAEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.298896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.729982
• LogD (pH = 7.4): 2.7297707
• Log P: 2.7303164
• 摩尔折射率: 119.631 cm^3
• 极化性: 44.879013 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.42
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5