2-({4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 701394
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H26N2O2S/c1-16-5-3-4-6-20(16)22-11-12-23(17(2)15-22)21(25)18-7-9-19(10-8-18)26-14-13-24/h3-10,17,24H,11-15H2,1-2H3
• InChIKey: HBGLVBNRIKACML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6094494
• LogD (pH = 7.4): 3.6177967
• Log P: 3.6179042
• 摩尔折射率: 110.1928 cm^3
• 极化性: 41.48533 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.63
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5