1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase编号: 425162
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C23H24FN3O2/c1-15-12-21(20-10-5-16(24)13-22(20)25-15)23(28)27-11-3-4-18(14-27)26-17-6-8-19(29-2)9-7-17/h5-10,12-13,18,26H,3-4,11,14H2,1-2H3
• InChIKey: NXIBTUYZJZTEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9207065
• LogD (pH = 7.4): 3.2782164
• Log P: 3.2853572
• 摩尔折射率: 111.6162 cm^3
• 极化性: 42.92034 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3