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

• ChemBase编号: 536727
• 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)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C19H24N2O/c1-12-8-9-16-17(11-13(2)20-18(16)15(12)4)19(22)21-10-6-5-7-14(21)3/h8-9,11,14H,5-7,10H2,1-4H3
• InChIKey: KUEYONIUNUGTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-4-(2-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2,7,8-trimethyl-4-(2-methylpiperidine-1-carbonyl)quinoline
• 别名: 2,7,8-trimethyl-4-[(2-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): 3.8449128
• LogD (pH = 7.4): 3.8539307
• Log P: 3.854047
• 摩尔折射率: 90.0858 cm^3
• 极化性: 35.42745 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: -4.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1