1-[3-(5-methylfuran-2-yl)butyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 559249
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(oc(cc1)C)C(CCN1CCN(Cc2ncccc2C)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C20H29N3O/c1-16-5-4-9-21-19(16)15-23-13-11-22(12-14-23)10-8-17(2)20-7-6-18(3)24-20/h4-7,9,17H,8,10-15H2,1-3H3
• InChIKey: QYMOZIMUPSIZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48614317
• LogD (pH = 7.4): 2.2898092
• Log P: 3.0655594
• 摩尔折射率: 99.1477 cm^3
• 极化性: 38.250168 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6