4-cyclopentanecarbonyl-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 816735
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C2CCCC2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)C1CCCC1
• InChI: InChI=1S/C18H24N2O3/c1-13-11-19(18(22)14-6-3-4-7-14)12-17(21)20(13)15-8-5-9-16(10-15)23-2/h5,8-10,13-14H,3-4,6-7,11-12H2,1-2H3
• InChIKey: HVEMQZZFNLIXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-cyclopentanecarbonyl-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-(cyclopentylcarbonyl)-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.275069
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.949727
• LogD (pH = 7.4): 1.9497274
• Log P: 1.9497274
• 摩尔折射率: 87.2513 cm^3
• 极化性: 34.056293 Å^3
• 极化表面积: 49.85 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: 3.63
• LOG S: -2.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2