2,7,8-trimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 850580
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C19H24N2O/c1-12-6-5-9-21(11-12)19(22)17-10-14(3)20-18-15(4)13(2)7-8-16(17)18/h7-8,10,12H,5-6,9,11H2,1-4H3
• InChIKey: IAFMFKJUCYCDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-(3-methylpiperidine-1-carbonyl)quinoline
• 别名: 2,7,8-trimethyl-4-[(3-methyl-1-piperidinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7931876
• LogD (pH = 7.4): 3.802327
• Log P: 3.8024447
• 摩尔折射率: 90.1386 cm^3
• 极化性: 35.427464 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.01
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1