1-[(2,2-dimethyloxan-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 693351
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(c2cc(ncc2)C)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H29N3O/c1-15-12-17(4-6-19-15)21-9-7-20(8-10-21)14-16-5-11-22-18(2,3)13-16/h4,6,12,16H,5,7-11,13-14H2,1-3H3
• InChIKey: LEPLFPPLLXOUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.567077
• LogD (pH = 7.4): -0.69204056
• Log P: 1.9610455
• 摩尔折射率: 91.3218 cm^3
• 极化性: 35.194195 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.75
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3