{5-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]furan-2-yl}methanol

• ChemBase编号: 817612
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c22-13-17-5-6-18(24-17)19(23)21-9-7-20(8-10-21)16-11-14-3-1-2-4-15(14)12-16/h1-6,16,22H,7-13H2
• InChIKey: FWQWFAWJYYENBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]furan-2-yl}methanol
• 别名: (5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.64083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22449365
• LogD (pH = 7.4): 1.2446878
• Log P: 1.4440457
• 摩尔折射率: 92.4116 cm^3
• 极化性: 34.89239 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.78
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3