1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 335598
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C21H28N2O4/c1-16-2-8-20(27-16)15-22-11-12-23(14-18(22)10-13-24)21(26)9-5-17-3-6-19(25)7-4-17/h2-4,6-8,18,24-25H,5,9-15H2,1H3
• InChIKey: DERFIMVTKFQDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-(3-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-3-oxopropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.506031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37985897
• LogD (pH = 7.4): 1.5619465
• Log P: 1.6534324
• 摩尔折射率: 104.5943 cm^3
• 极化性: 40.2005 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 1.75
• LOG S: -2.83
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7