(1S,2S)-2-(4-{2-[4-(methylsulfanyl)phenyl]ethyl}piperazin-1-yl)cyclohexan-1-ol

• ChemBase编号: 864950
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1([C@@H]2[C@@H](O)CCCC2)CCN(CC1)CCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CCN1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H30N2OS/c1-23-17-8-6-16(7-9-17)10-11-20-12-14-21(15-13-20)18-4-2-3-5-19(18)22/h6-9,18-19,22H,2-5,10-15H2,1H3/t18-,19-/m0/s1
• InChIKey: OETQQVLIAWBVCU-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-(4-{2-[4-(methylsulfanyl)phenyl]ethyl}piperazin-1-yl)cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-(4-{2-[4-(methylsulfanyl)phenyl]ethyl}piperazin-1-yl)cyclohexan-1-ol
• 别名: (1S*,2S*)-2-(4-{2-[4-(methylthio)phenyl]ethyl}-1-piperazinyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19134529
• LogD (pH = 7.4): 1.7782314
• Log P: 3.4030075
• 摩尔折射率: 100.5404 cm^3
• 极化性: 39.46864 Å^3
• 极化表面积: 26.71 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: 2.67
• LOG S: -2.66
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4