2-(1-cyclopentyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 584094
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C(CN(CC1)Cc1ccc(SC)cc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H30N2OS/c1-23-19-8-6-16(7-9-19)14-20-11-12-21(17-4-2-3-5-17)18(15-20)10-13-22/h6-9,17-18,22H,2-5,10-15H2,1H3
• InChIKey: CKFPJEAXCARGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclopentyl-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13242054
• LogD (pH = 7.4): 1.3306435
• Log P: 3.174306
• 摩尔折射率: 100.6508 cm^3
• 极化性: 39.545547 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -2.09
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5