(7-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol

• ChemBase编号: 342475
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-3-4-19-14-20(15-26)22(23-21(19)13-16)25-7-5-18(6-8-25)17(2)24-9-11-27-12-10-24/h3-4,13-14,17-18,26H,5-12,15H2,1-2H3
• InChIKey: QNPYPFWBIYPKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: (7-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• 别名: (7-methyl-2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-3-quinolinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.679722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12985454
• LogD (pH = 7.4): 2.2665958
• Log P: 3.264955
• 摩尔折射率: 110.3409 cm^3
• 极化性: 43.333557 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: 0.98
• LOG S: -1.72
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4