1-(cyclohex-3-ene-1-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 571600
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(C(=O)C2CC=CCC2)CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)C1CCC=CC1
• InChI: InChI=1S/C17H23N3O/c1-14-6-5-9-18-16(14)19-10-12-20(13-11-19)17(21)15-7-3-2-4-8-15/h2-3,5-6,9,15H,4,7-8,10-13H2,1H3
• InChIKey: WTQCJYSNFKSGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(3-cyclohexen-1-ylcarbonyl)-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6379393
• LogD (pH = 7.4): 2.6820228
• Log P: 2.7970905
• 摩尔折射率: 86.3245 cm^3
• 极化性: 32.0999 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2