2-[1-(furan-3-ylmethyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 675951
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1(C(=O)c2sc(cc2)COC)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C18H24N2O4S/c1-23-13-16-2-3-17(25-16)18(22)20-7-6-19(15(11-20)4-8-21)10-14-5-9-24-12-14/h2-3,5,9,12,15,21H,4,6-8,10-11,13H2,1H3
• InChIKey: KGUVXVKZZZPSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-[5-(methoxymethyl)thiophene-2-carbonyl]piperazin-2-yl]ethanol
• 别名: 2-(1-(3-furylmethyl)-4-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperazin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70756644
• LogD (pH = 7.4): 1.3164771
• Log P: 1.3337988
• 摩尔折射率: 97.1749 cm^3
• 极化性: 37.024597 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.36
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7