1-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-(1-methyl-6-oxopiperidin-3-yl)urea

• ChemBase编号: 717750
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: N1(C(=O)CCC(NC(=O)Nc2c(SCc3c(F)cccc3)cccc2)C1)C
• Canonical SMILES: O=C(Nc1ccccc1SCc1ccccc1F)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C20H22FN3O2S/c1-24-12-15(10-11-19(24)25)22-20(26)23-17-8-4-5-9-18(17)27-13-14-6-2-3-7-16(14)21/h2-9,15H,10-13H2,1H3,(H2,22,23,26)
• InChIKey: HHLXBSGAAZNNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-(1-methyl-6-oxopiperidin-3-yl)urea
• IUPAC传统名: 1-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-(1-methyl-6-oxopiperidin-3-yl)urea
• 别名: N-{2-[(2-fluorobenzyl)thio]phenyl}-N'-(1-methyl-6-oxopiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.544198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0250099
• LogD (pH = 7.4): 3.0250068
• Log P: 3.0250099
• 摩尔折射率: 106.9873 cm^3
• 极化性: 40.18375 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5