N-(3,4-dimethylphenyl)-1-(quinoline-2-carbonyl)piperidin-3-amine

• ChemBase编号: 528235
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H25N3O/c1-16-9-11-19(14-17(16)2)24-20-7-5-13-26(15-20)23(27)22-12-10-18-6-3-4-8-21(18)25-22/h3-4,6,8-12,14,20,24H,5,7,13,15H2,1-2H3
• InChIKey: FDUCONKQGAFDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(quinoline-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(quinoline-2-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(2-quinolinylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4320793
• LogD (pH = 7.4): 4.579405
• Log P: 4.5816493
• 摩尔折射率: 110.0555 cm^3
• 极化性: 42.57248 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: 4.23
• LOG S: -5.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3