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

• ChemBase编号: 640626
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C17H24N2OS/c1-13-16(15-5-3-4-6-17(15)21-13)12-19-9-8-18(2)14(11-19)7-10-20/h3-6,14,20H,7-12H2,1-2H3
• InChIKey: CFWOXLYCBKFZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(2-methyl-1-benzothiophen-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(2-methyl-1-benzothiophen-3-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[(2-methyl-1-benzothien-3-yl)methyl]piperazin-2-yl}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): -0.4442785
• LogD (pH = 7.4): 1.1893872
• Log P: 2.7132726
• 摩尔折射率: 89.8751 cm^3
• 极化性: 35.95173 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: 3.03
• LOG S: -3.0
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4