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

• ChemBase编号: 359608
• 分子式: C21H21ClFN3O3S
• 平均质量: 449.9261432
• 单一同位素质量: 449.09761845
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccc(c2)Cl)F)CC1)C)Cc1cscc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccsc1)F
• InChI: InChI=1S/C21H21ClFN3O3S/c1-21(19(28)26(20(29)24-21)11-13-6-9-30-12-13)14-4-7-25(8-5-14)18(27)16-10-15(22)2-3-17(16)23/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3,(H,24,29)
• InChIKey: RSTDJSUCDATTSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.332056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2383087
• LogD (pH = 7.4): 3.2378132
• Log P: 3.238315
• 摩尔折射率: 112.3518 cm^3
• 极化性: 42.477142 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4