5-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 340051
• 分子式: C24H27ClFN3O3S
• 平均质量: 492.0058832
• 单一同位素质量: 491.14456864
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C24H27ClFN3O3S/c1-15(2)13-24(22(31)29(23(32)27-24)14-18-4-3-11-33-18)17-7-9-28(10-8-17)21(30)16-5-6-20(26)19(25)12-16/h3-6,11-12,15,17H,7-10,13-14H2,1-2H3,(H,27,32)
• InChIKey: RQPOJMFXAYEOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.842206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6248627
• LogD (pH = 7.4): 4.6247096
• Log P: 4.6248646
• 摩尔折射率: 125.8095 cm^3
• 极化性: 47.984135 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -7.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5