3-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2,6-dimethoxypyridine

• ChemBase编号: 471406
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)c2c(nc(cc2)OC)OC)CC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,3)15-12-24(22-21-15)13-8-10-23(11-9-13)18(25)14-6-7-16(26-4)20-17(14)27-5/h6-7,12-13H,8-11H2,1-5H3
• InChIKey: OUEADAFDLYKPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2,6-dimethoxypyridine
• IUPAC传统名: 3-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2,6-dimethoxypyridine
• 别名: 3-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-2,6-dimethoxypyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.714905
• LogD (pH = 7.4): 2.7149115
• Log P: 2.7149117
• 摩尔折射率: 113.4016 cm^3
• 极化性: 38.645668 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.28
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5