1-(6-methyl-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 702445
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1oncc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1ccno1
• InChI: InChI=1S/C21H26N4O2/c1-15-5-6-20-16(10-15)11-17(12-24(2)14-19-7-8-22-27-19)21(23-20)25-9-3-4-18(26)13-25/h5-8,10-11,18,26H,3-4,9,12-14H2,1-2H3
• InChIKey: XEXHQGBSRPJAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(6-methyl-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-6-methyl-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6150787
• LogD (pH = 7.4): 2.944322
• Log P: 3.0727022
• 摩尔折射率: 107.7409 cm^3
• 极化性: 41.56228 Å^3
• 极化表面积: 65.63 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: 0.48
• LOG S: -1.27
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5