1-{3-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase编号: 639671
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)OC)N1CC(O)CCC1
• Canonical SMILES: COC1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C22H31N3O2/c1-16-5-6-21-17(12-16)13-18(14-24-10-7-20(27-2)8-11-24)22(23-21)25-9-3-4-19(26)15-25/h5-6,12-13,19-20,26H,3-4,7-11,14-15H2,1-2H3
• InChIKey: AWNZZEMLTYHUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4-methoxy-1-piperidinyl)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): 0.1569348
• LogD (pH = 7.4): 1.9205112
• Log P: 3.0248687
• 摩尔折射率: 110.2843 cm^3
• 极化性: 43.335327 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.49
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4