4-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 696330
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CN(CC1)CC1CC=CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CC1CCC=CC1
• InChI: InChI=1S/C18H24N2O2/c1-22-17-9-5-8-16(12-17)20-11-10-19(14-18(20)21)13-15-6-3-2-4-7-15/h2-3,5,8-9,12,15H,4,6-7,10-11,13-14H2,1H3
• InChIKey: QVUKHNGBESNPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(cyclohex-3-en-1-ylmethyl)-1-(3-methoxyphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.537008
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77726537
• LogD (pH = 7.4): 2.2108593
• Log P: 2.389686
• 摩尔折射率: 88.8217 cm^3
• 极化性: 34.127922 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4