1-[(3-hydroxypiperidin-3-yl)methyl]-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea

• ChemBase编号: 373080
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(Nc1c(SCc2ccc(cc2)C)cccc1)NCC1(O)CNCCC1
• Canonical SMILES: O=C(Nc1ccccc1SCc1ccc(cc1)C)NCC1(O)CCCNC1
• InChI: InChI=1S/C21H27N3O2S/c1-16-7-9-17(10-8-16)13-27-19-6-3-2-5-18(19)24-20(25)23-15-21(26)11-4-12-22-14-21/h2-3,5-10,22,26H,4,11-15H2,1H3,(H2,23,24,25)
• InChIKey: OTLWPNSBKUTWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea
• IUPAC传统名: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-(2-{[(4-methylphenyl)methyl]sulfanyl}phenyl)urea
• 别名: N-[(3-hydroxypiperidin-3-yl)methyl]-N'-{2-[(4-methylbenzyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.54249
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.010213499
• LogD (pH = 7.4): 1.0151043
• Log P: 3.1982481
• 摩尔折射率: 113.0738 cm^3
• 极化性: 43.215565 Å^3
• 极化表面积: 73.39 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: 4
• Log P: 2.31
• LOG S: -3.98
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6