2-[4-(3-fluoro-2-methoxybenzoyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 575912
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C19H23FN2O4/c1-25-18-16(5-2-6-17(18)20)19(24)22-9-8-21(14(12-22)7-10-23)13-15-4-3-11-26-15/h2-6,11,14,23H,7-10,12-13H2,1H3
• InChIKey: VLHUSERYKTWWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-fluoro-2-methoxybenzoyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-fluoro-2-methoxybenzoyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(3-fluoro-2-methoxybenzoyl)-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40472478
• LogD (pH = 7.4): 1.280046
• Log P: 1.317733
• 摩尔折射率: 95.4909 cm^3
• 极化性: 36.1729 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6