N-[3-(dimethylamino)propyl]-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 539230
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(C(=O)N2CC(N(CCCN(C)C)C)CCC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1cc2cccc(c2nc1C)C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17-9-6-10-19-15-21(18(2)24-22(17)19)23(28)27-14-7-11-20(16-27)26(5)13-8-12-25(3)4/h6,9-10,15,20H,7-8,11-14,16H2,1-5H3
• InChIKey: OJJOUDOCVVLUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpiperidin-3-amine
• 别名: N-{1-[(2,8-dimethyl-3-quinolinyl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7320585
• LogD (pH = 7.4): -0.10933507
• Log P: 2.6364977
• 摩尔折射率: 116.5986 cm^3
• 极化性: 45.93373 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6