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

• ChemBase编号: 820063
• 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)CN1CC(OCC1)(C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCOC(C1)(C)C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-6-7-20-17(11-16)12-18(13-24-9-10-27-22(2,3)15-24)21(23-20)25-8-4-5-19(26)14-25/h6-7,11-12,19,26H,4-5,8-10,13-15H2,1-3H3
• InChIKey: SONIZXFKBKQCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(2,2-dimethylmorpholin-4-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(2,2-dimethyl-4-morpholinyl)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): 1.978202
• LogD (pH = 7.4): 3.3824327
• Log P: 3.5423338
• 摩尔折射率: 109.9403 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: 3
• 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: -1.72
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3