1-[(2,2-dimethyloxan-4-yl)methyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 497980
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(c2ncccc2C)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H29N3O/c1-15-5-4-7-19-17(15)21-10-8-20(9-11-21)14-16-6-12-22-18(2,3)13-16/h4-5,7,16H,6,8-14H2,1-3H3
• InChIKey: URSZNEVEDHOWIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44488344
• LogD (pH = 7.4): 1.6382151
• Log P: 2.9375544
• 摩尔折射率: 92.085 cm^3
• 极化性: 35.19851 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: 2.2
• LOG S: -2.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3