4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-7-fluoro-2-methylquinoline

• ChemBase编号: 631110
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C22H28FN3O2/c1-14-10-20(19-5-4-17(23)11-21(19)24-14)22(27)25-8-6-18(7-9-25)26-12-15(2)28-16(3)13-26/h4-5,10-11,15-16,18H,6-9,12-13H2,1-3H3/t15-,16+
• InChIKey: FLWWYYZCMSNYDS-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-7-fluoro-2-methylquinoline
• 别名: 4-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-7-fluoro-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10408877
• LogD (pH = 7.4): 1.658723
• Log P: 2.3444207
• 摩尔折射率: 107.0222 cm^3
• 极化性: 42.208897 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.8
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2