1-[(4-methyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 498790
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CC2(CCOCC2)C)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC1(CCOCC1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O/c1-17(4-11-21-12-5-17)15-20-9-7-19(8-10-20)14-16-3-2-6-18-13-16/h2-3,6,13H,4-5,7-12,14-15H2,1H3
• InChIKey: TXEKWFWTUYEMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(4-methyloxan-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7881385
• LogD (pH = 7.4): -0.13242637
• Log P: 1.3438774
• 摩尔折射率: 86.1855 cm^3
• 极化性: 33.821503 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: 0.41
• LOG S: 0.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4