2-methyl-4-{4-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 836605
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H32N2O2S/c1-21(2,25)10-7-17-3-5-18(6-4-17)20(24)23-13-11-22(12-14-23)19-8-15-26-16-9-19/h3-6,19,25H,7-16H2,1-2H3
• InChIKey: YZNWROVXCJSJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3903571
• LogD (pH = 7.4): 2.1129494
• Log P: 2.63405
• 摩尔折射率: 110.6619 cm^3
• 极化性: 42.61352 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.48
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5