3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,6-dimethoxypyridine

• ChemBase编号: 653990
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C18H24N4O3/c1-4-12-11-19-21-16(12)13-7-9-22(10-8-13)18(23)14-5-6-15(24-2)20-17(14)25-3/h5-6,11,13H,4,7-10H2,1-3H3,(H,19,21)
• InChIKey: ZOBIOXXXCRUNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,6-dimethoxypyridine
• IUPAC传统名: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,6-dimethoxypyridine
• 别名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,6-dimethoxypyridine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3024082
• LogD (pH = 7.4): 2.3025472
• Log P: 2.302549
• 摩尔折射率: 96.396 cm^3
• 极化性: 35.82547 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.23
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5