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

• ChemBase编号: 816628
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C22H31N3O/c1-17-7-5-9-19-13-20(16-26)22(23-21(17)19)25-12-6-8-18(15-25)14-24-10-3-2-4-11-24/h5,7,9,13,18,26H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: ZQYGWRRNEUYMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37073714
• LogD (pH = 7.4): 1.7028939
• Log P: 3.9588032
• 摩尔折射率: 108.8908 cm^3
• 极化性: 42.673725 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.71
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4