2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 620524
• 分子式: C16H21ClN2OS
• 平均质量: 324.86874
• 单一同位素质量: 324.10631198
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C16H21ClN2OS/c1-18-7-8-19(10-12(18)6-9-20)11-15-16(17)13-4-2-3-5-14(13)21-15/h2-5,12,20H,6-11H2,1H3
• InChIKey: MFAORMIIUVPMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(3-chloro-1-benzothien-2-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41890186
• LogD (pH = 7.4): 2.1716986
• Log P: 2.803896
• 摩尔折射率: 89.4077 cm^3
• 极化性: 36.0579 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -1.6
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4