2-[1-cyclopentyl-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 759757
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(C(CN(Cc2cscc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C16H26N2OS/c19-9-5-16-12-17(11-14-6-10-20-13-14)7-8-18(16)15-3-1-2-4-15/h6,10,13,15-16,19H,1-5,7-9,11-12H2
• InChIKey: ZMNBQQQTSQEENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(3-thienylmethyl)-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): -0.9294148
• LogD (pH = 7.4): 0.607004
• Log P: 2.3265307
• 摩尔折射率: 84.9977 cm^3
• 极化性: 33.286797 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: 3.02
• LOG S: -0.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5