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

• ChemBase编号: 700194
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1n[nH]cc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1n[nH]cc1
• InChI: InChI=1S/C21H27N5O/c1-15-5-6-20-16(10-15)11-17(12-25(2)13-18-7-8-22-24-18)21(23-20)26-9-3-4-19(27)14-26/h5-8,10-11,19,27H,3-4,9,12-14H2,1-2H3,(H,22,24)
• InChIKey: NXMYUQSNFYYINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1498833
• LogD (pH = 7.4): 3.1251924
• Log P: 3.1738114
• 摩尔折射率: 109.5866 cm^3
• 极化性: 42.403854 Å^3
• 极化表面积: 68.28 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.47
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5