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

• ChemBase编号: 418676
• 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(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)c2nnc[nH]2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H23N5O/c1-12-4-5-16-17(10-13(2)23-18(16)14(12)3)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: OGCUXQDNIVHTQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.88941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.891413
• LogD (pH = 7.4): 1.8995295
• Log P: 1.900951
• 摩尔折射率: 102.9329 cm^3
• 极化性: 39.077343 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