2,7,8-trimethyl-4-[3-(trifluoromethyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 350714
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N1CC(C(F)(F)F)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)C(F)(F)F)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H21F3N2O/c1-11-6-7-15-16(9-12(2)23-17(15)13(11)3)18(25)24-8-4-5-14(10-24)19(20,21)22/h6-7,9,14H,4-5,8,10H2,1-3H3
• InChIKey: SPGRUECUKFZMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.91

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0126133
• LogD (pH = 7.4): 4.021744
• Log P: 4.0218616
• 摩尔折射率: 90.9195 cm^3
• 极化性: 34.52831 Å^3
• 极化表面积: 33.2 Å^2