4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 416289
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OC2CCCC2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C23H28N2O3/c1-27-20-12-8-19(9-13-20)25-15-14-24(17-23(25)26)16-18-6-10-22(11-7-18)28-21-4-2-3-5-21/h6-13,21H,2-5,14-17H2,1H3
• InChIKey: PEBJGEXITFFZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[4-(cyclopentyloxy)benzyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.538496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0882647
• LogD (pH = 7.4): 3.5482624
• Log P: 3.5588284
• 摩尔折射率: 109.4491 cm^3
• 极化性: 42.79362 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6