1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 823845
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C19H24N2O4/c22-10-7-16-13-21(9-8-20(16)14-17-5-3-11-25-17)19(24)12-15-4-1-2-6-18(15)23/h1-6,11,16,22-23H,7-10,12-14H2
• InChIKey: AHRVDNWWJLJCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-hydroxyphenyl)ethanone
• 别名: 2-{2-[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.287061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14889418
• LogD (pH = 7.4): 0.93583083
• Log P: 1.0093025
• 摩尔折射率: 94.8436 cm^3
• 极化性: 36.598076 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.37
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6