2,6,8-trimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 727784
• 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(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C20H23N5O/c1-12-8-13(2)18-16(9-12)17(10-14(3)23-18)20(26)25-6-4-15(5-7-25)19-21-11-22-24-19/h8-11,15H,4-7H2,1-3H3,(H,21,22,24)
• InChIKey: QOZICWAOMVRROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,6,8-trimethyl-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 9.889392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8955992
• LogD (pH = 7.4): 1.8996001
• Log P: 1.900951
• 摩尔折射率: 102.9329 cm^3
• 极化性: 39.077545 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