1-[2-(ethylsulfanyl)phenyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}urea

• ChemBase编号: 336014
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(Nc1c(SCC)cccc1)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: CCSc1ccccc1NC(=O)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H27N3O2S/c1-2-27-20-11-4-3-10-19(20)23-21(26)22-17-8-6-12-24(15-17)14-16-7-5-9-18(25)13-16/h3-5,7,9-11,13,17,25H,2,6,8,12,14-15H2,1H3,(H2,22,23,26)
• InChIKey: SVUPKWOHMZDSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)phenyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}urea
• IUPAC传统名: 1-[2-(ethylsulfanyl)phenyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}urea
• 别名: N-[2-(ethylthio)phenyl]-N'-[1-(3-hydroxybenzyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 9.423139
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9055611
• LogD (pH = 7.4): 3.5339181
• Log P: 3.7527022
• 摩尔折射率: 113.8749 cm^3
• 极化性: 43.27599 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 3.3
• LOG S: -4.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6