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

• ChemBase编号: 627952
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-12-3-4-17-15(9-12)16(10-13(2)22-17)19(25)24-7-5-14(6-8-24)18-20-11-21-23-18/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,21,23)
• InChIKey: WVLMCGABRZIZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-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): 1.3821287
• LogD (pH = 7.4): 1.386178
• Log P: 1.3875297
• 摩尔折射率: 97.8917 cm^3
• 极化性: 37.312275 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: 0.99
• LOG S: -2.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2