1-[5-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 368919
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-14(23)17-6-7-18(25-17)19(24)21-10-8-20(9-11-21)12-15-4-2-3-5-16(15)13-22/h2-7,22H,8-13H2,1H3
• InChIKey: SJORYYFQVLJHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-[5-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.496025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4427582
• LogD (pH = 7.4): 1.6745262
• Log P: 1.6784495
• 摩尔折射率: 99.4852 cm^3
• 极化性: 37.64776 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5