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

• ChemBase编号: 351277
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H27N3O/c1-16-6-9-23-22(13-16)21(10-11-25-23)24(28)27-12-4-5-20(15-27)26-19-8-7-17(2)18(3)14-19/h6-11,13-14,20,26H,4-5,12,15H2,1-3H3
• InChIKey: TWKZJJDEEPVQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(6-methylquinoline-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(6-methylquinoline-4-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-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): 4.5584927
• LogD (pH = 7.4): 4.706961
• Log P: 4.7092204
• 摩尔折射率: 115.4687 cm^3
• 极化性: 44.334866 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: 4.73
• LOG S: -6.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3