2,8-dimethyl-4-[3-(2-methylphenyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 817615
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)c2ccccc2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H26N2O/c1-16-8-4-5-11-20(16)19-10-7-13-26(15-19)24(27)22-14-18(3)25-23-17(2)9-6-12-21(22)23/h4-6,8-9,11-12,14,19H,7,10,13,15H2,1-3H3
• InChIKey: DFIFTSHMEMHYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[3-(2-methylphenyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[3-(2-methylphenyl)piperidine-1-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[3-(2-methylphenyl)-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): 4.9323797
• LogD (pH = 7.4): 4.9361997
• Log P: 4.936249
• 摩尔折射率: 110.2336 cm^3
• 极化性: 43.216244 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.63
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2