1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 484246
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: N1(c2cnccc2)CCN(CC2CC=CCC2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C16H23N3/c1-2-5-15(6-3-1)14-18-9-11-19(12-10-18)16-7-4-8-17-13-16/h1-2,4,7-8,13,15H,3,5-6,9-12,14H2
• InChIKey: INTQYLJARLLPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79994357
• LogD (pH = 7.4): 0.9934459
• Log P: 2.4630985
• 摩尔折射率: 81.2414 cm^3
• 极化性: 30.677952 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.59
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3