2,3,6-trimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 397261
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC(CC1)c1nnc[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-12-4-5-17-16(10-12)18(13(2)14(3)23-17)20(26)25-8-6-15(7-9-25)19-21-11-22-24-19/h4-5,10-11,15H,6-9H2,1-3H3,(H,21,22,24)
• InChIKey: GZTSWUJQCFIAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,3,6-trimethyl-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 9.889421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8885902
• LogD (pH = 7.4): 1.8994814
• Log P: 1.900951
• 摩尔折射率: 102.9329 cm^3
• 极化性: 39.0768 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2