(2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-8-methylquinolin-3-yl)methanol

• ChemBase编号: 622063
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H31N3O2/c1-15-5-4-6-18-11-19(14-26)22(23-21(15)18)24-9-7-20(8-10-24)25-12-16(2)27-17(3)13-25/h4-6,11,16-17,20,26H,7-10,12-14H2,1-3H3/t16-,17+
• InChIKey: OIPHJYKOUORNEX-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-8-methylquinolin-3-yl)methanol
• IUPAC传统名: (2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-8-methylquinolin-3-yl)methanol
• 别名: (2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-8-methyl-3-quinolinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.685927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52165896
• LogD (pH = 7.4): 2.4556262
• Log P: 3.2209291
• 摩尔折射率: 109.9417 cm^3
• 极化性: 43.335403 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: 1.25
• LOG S: -1.95
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3