5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 338420
• 分子式: C21H23ClFN3O2S
• 平均质量: 435.9426232
• 单一同位素质量: 435.11835389
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(F)cccc2Cl)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccsc1)(C)C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H23ClFN3O2S/c1-21(19(27)26(20(28)24-21)11-14-7-10-29-13-14)15-5-8-25(9-6-15)12-16-17(22)3-2-4-18(16)23/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3,(H,24,28)
• InChIKey: MGRZICVLTCCBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.277119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1303165
• LogD (pH = 7.4): 3.6480315
• Log P: 3.8817194
• 摩尔折射率: 112.0227 cm^3
• 极化性: 42.92557 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5