1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 715136
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: c1(c(cn[nH]1)CC)C1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H31N3O/c1-4-15-12-19-20-17(15)16-5-8-21(9-6-16)13-14-7-10-22-18(2,3)11-14/h12,14,16H,4-11,13H2,1-3H3,(H,19,20)
• InChIKey: CAJWZHCYSSWFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.499749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76449686
• LogD (pH = 7.4): 0.23170488
• Log P: 2.6845186
• 摩尔折射率: 92.4083 cm^3
• 极化性: 35.364525 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.96
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4