1-(6-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 845811
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1nccnc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1cnccn1
• InChI: InChI=1S/C22H27N5O/c1-16-5-6-21-17(10-16)11-18(13-26(2)14-19-12-23-7-8-24-19)22(25-21)27-9-3-4-20(28)15-27/h5-8,10-12,20,28H,3-4,9,13-15H2,1-2H3
• InChIKey: HBFSNDWQMIAUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(6-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• 别名: 1-(6-methyl-3-{[methyl(2-pyrazinylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.706758
• LogD (pH = 7.4): 2.4115946
• Log P: 2.4342828
• 摩尔折射率: 111.5854 cm^3
• 极化性: 43.805584 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.05
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5