{2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 854933
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-17-5-4-8-20-13-21(16-28)24(25-23(17)20)27-11-9-26(10-12-27)22-14-18-6-2-3-7-19(18)15-22/h2-8,13,22,28H,9-12,14-16H2,1H3
• InChIKey: CMVUXUBSVUPZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.684781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.693246
• LogD (pH = 7.4): 3.4813027
• Log P: 4.539383
• 摩尔折射率: 114.976 cm^3
• 极化性: 44.75933 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.17
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3