N-(3,4-difluorophenyl)-1-(6-methylquinoline-4-carbonyl)piperidin-3-amine

• ChemBase编号: 624254
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H21F2N3O/c1-14-4-7-21-18(11-14)17(8-9-25-21)22(28)27-10-2-3-16(13-27)26-15-5-6-19(23)20(24)12-15/h4-9,11-12,16,26H,2-3,10,13H2,1H3
• InChIKey: IUKBQGIALVJWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(6-methylquinoline-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(6-methylquinoline-4-carbonyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(6-methyl-4-quinolinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9539804
• LogD (pH = 7.4): 3.9676056
• Log P: 3.9677818
• 摩尔折射率: 105.8191 cm^3
• 极化性: 40.06045 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: 4.41
• LOG S: -6.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3