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

• ChemBase编号: 775140
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(Cc2ncccc2C)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H31N3O/c1-16-5-4-7-20-18(16)15-22-10-8-21(9-11-22)14-17-6-12-23-19(2,3)13-17/h4-5,7,17H,6,8-15H2,1-3H3
• InChIKey: LBVJUJJKEASFBL-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)methyl]piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9721229
• LogD (pH = 7.4): 0.6613524
• Log P: 2.2579215
• 摩尔折射率: 95.3634 cm^3
• 极化性: 37.43367 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.4
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4