2-{1-cyclopentyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 676684
• 分子式: C17H28N2OS
• 平均质量: 308.48202
• 单一同位素质量: 308.19223453
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H28N2OS/c1-14-6-7-17(21-14)13-18-9-10-19(15-4-2-3-5-15)16(12-18)8-11-20/h6-7,15-16,20H,2-5,8-13H2,1H3
• InChIKey: MKEIXYPKFBWTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(5-methyl-2-thienyl)methyl]-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): -0.07692235
• LogD (pH = 7.4): 1.5373198
• Log P: 3.104831
• 摩尔折射率: 89.8381 cm^3
• 极化性: 35.051086 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: 3.52
• LOG S: -1.5
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5