1-(2,6-dimethylpyridin-4-yl)-4-[(5-methylfuran-2-yl)methyl]piperazine

• ChemBase编号: 504766
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H23N3O/c1-13-10-16(11-14(2)18-13)20-8-6-19(7-9-20)12-17-5-4-15(3)21-17/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: RQEVIWZZJRJXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[(5-methylfuran-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[(5-methylfuran-2-yl)methyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(5-methyl-2-furyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.901513
• LogD (pH = 7.4): 0.015888063
• Log P: 1.9577583
• 摩尔折射率: 85.716 cm^3
• 极化性: 32.32181 Å^3
• 极化表面积: 32.51 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: 2.85
• LOG S: -2.71
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3