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

• ChemBase编号: 621909
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(CCN(C1)Cc1c(OC2CCCC2)cccc1)C
• Canonical SMILES: O=C1CN(CCN1C)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C17H24N2O2/c1-18-10-11-19(13-17(18)20)12-14-6-2-5-9-16(14)21-15-7-3-4-8-15/h2,5-6,9,15H,3-4,7-8,10-13H2,1H3
• InChIKey: VLZBLRNUPLCWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6027141
• LogD (pH = 7.4): 2.048502
• Log P: 2.058541
• 摩尔折射率: 83.2083 cm^3
• 极化性: 32.534504 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: 2.25
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4