4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]quinazoline

• ChemBase编号: 856519
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: C1=CCC(CC1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H24N4/c1-2-6-16(7-3-1)14-22-10-12-23(13-11-22)19-17-8-4-5-9-18(17)20-15-21-19/h1-2,4-5,8-9,15-16H,3,6-7,10-14H2
• InChIKey: XGCOJMLOWOHGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]quinazoline
• 别名: 4-[4-(3-cyclohexen-1-ylmethyl)-1-piperazinyl]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5585655
• LogD (pH = 7.4): 2.2474134
• Log P: 3.727045
• 摩尔折射率: 96.4543 cm^3
• 极化性: 37.330914 Å^3
• 极化表面积: 32.26 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: 3.48
• LOG S: -3.41
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3