1-(3-{[(3-methoxypropyl)(methyl)amino]methyl}-6-methylquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 324404
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(CCCOC)C)N1CC(O)CCC1
• Canonical SMILES: COCCCN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C21H31N3O2/c1-16-7-8-20-17(12-16)13-18(14-23(2)9-5-11-26-3)21(22-20)24-10-4-6-19(25)15-24/h7-8,12-13,19,25H,4-6,9-11,14-15H2,1-3H3
• InChIKey: OTHKXKJOVFGTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(3-methoxypropyl)(methyl)amino]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[(3-methoxypropyl)(methyl)amino]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[(3-methoxypropyl)(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): 0.17402436
• LogD (pH = 7.4): 1.9291617
• Log P: 3.0766668
• 摩尔折射率: 107.7177 cm^3
• 极化性: 42.226254 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.64
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7