6-ethyl-2-methyl-4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 650975
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(n3cnnc3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C20H23N5O/c1-3-15-4-5-19-17(11-15)18(10-14(2)23-19)20(26)24-8-6-16(7-9-24)25-12-21-22-13-25/h4-5,10-13,16H,3,6-9H2,1-2H3
• InChIKey: NRLKGYVMOQMLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4676335
• LogD (pH = 7.4): 1.4728234
• Log P: 1.47289
• 摩尔折射率: 102.6735 cm^3
• 极化性: 39.154697 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3