2-methyl-4-(3-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 566385
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(N1CCN(CC1)CCSC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2S/c1-19(2,23)8-7-16-5-4-6-17(15-16)18(22)21-11-9-20(10-12-21)13-14-24-3/h4-6,15,23H,7-14H2,1-3H3
• InChIKey: RBYJSBDQRYVJEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[2-(methylthio)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.008099
• LogD (pH = 7.4): 2.4107256
• Log P: 2.5737588
• 摩尔折射率: 103.3347 cm^3
• 极化性: 39.65789 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7