2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 480376
• 分子式: C20H25ClN2OS
• 平均质量: 376.9433
• 单一同位素质量: 376.13761211
• SMILES: N1(C(CN(C/C(=C/c2ccccc2)/Cl)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C20H25ClN2OS/c21-19(12-17-4-2-1-3-5-17)14-22-8-9-23(20(15-22)6-10-24)13-18-7-11-25-16-18/h1-5,7,11-12,16,20,24H,6,8-10,13-15H2/b19-12-
• InChIKey: AVEHVLSNTHDLLK-UNOMPAQXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.669112
• LogD (pH = 7.4): 3.252776
• Log P: 3.542981
• 摩尔折射率: 108.2319 cm^3
• 极化性: 41.584454 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -2.79
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7