1-{[6-(cyclohex-1-en-1-yl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 604610
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1c(C2=CCCCC2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)C1=CCCCC1
• InChI: InChI=1S/C17H25N3/c1-19-9-11-20(12-10-19)14-15-7-8-17(18-13-15)16-5-3-2-4-6-16/h5,7-8,13H,2-4,6,9-12,14H2,1H3
• InChIKey: HSQCBMOFVDYTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(cyclohex-1-en-1-yl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(cyclohex-1-en-1-yl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-[(6-cyclohex-1-en-1-ylpyridin-3-yl)methyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19679946
• LogD (pH = 7.4): 1.971073
• Log P: 2.778083
• 摩尔折射率: 85.1635 cm^3
• 极化性: 32.997288 Å^3
• 极化表面积: 19.37 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: 1.56
• LOG S: -1.5
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3