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

• ChemBase编号: 749406
• 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)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H32N2O2S/c1-21(2,25)9-6-17-4-3-5-18(16-17)20(24)23-12-10-22(11-13-23)19-7-14-26-15-8-19/h3-5,16,19,25H,6-15H2,1-2H3
• InChIKey: HQCADONVROTXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(thian-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(tetrahydro-2H-thiopyran-4-yl)-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): 0.390681
• LogD (pH = 7.4): 2.11319
• Log P: 2.63405
• 摩尔折射率: 110.6619 cm^3
• 极化性: 42.613556 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