4-{4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 843456
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H30N2O4S/c1-19(2,23)9-8-16-4-6-17(7-5-16)18(22)21-12-10-20(11-13-21)14-15-26(3,24)25/h4-7,23H,8-15H2,1-3H3
• InChIKey: UKNSCLBKVVNKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 2-methyl-4-[4-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35381934
• LogD (pH = 7.4): 0.45955297
• Log P: 0.46108216
• 摩尔折射率: 104.2762 cm^3
• 极化性: 40.78857 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.16
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7