(8-methyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol

• ChemBase编号: 439690
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)C(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17-5-4-6-20-15-21(16-28)23(24-22(17)20)27-9-7-19(8-10-27)18(2)26-13-11-25(3)12-14-26/h4-6,15,18-19,28H,7-14,16H2,1-3H3
• InChIKey: MPSQOOUGSGMHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (8-methyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: (8-methyl-2-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• 别名: (8-methyl-2-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-3-quinolinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.685972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26698497
• LogD (pH = 7.4): 1.2190715
• Log P: 3.330575
• 摩尔折射率: 117.3165 cm^3
• 极化性: 46.04046 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.59
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4