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

• ChemBase编号: 377956
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)Nc1ccccc1)C
• InChI: InChI=1S/C22H22FN3O/c1-15-12-20(19-10-9-16(23)13-21(19)24-15)22(27)26-11-5-8-18(14-26)25-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,18,25H,5,8,11,14H2,1H3
• InChIKey: KMIJLEHYHRPGGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.392713
• LogD (pH = 7.4): 3.442359
• Log P: 3.4430285
• 摩尔折射率: 105.153 cm^3
• 极化性: 40.407413 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3