3-(4-methoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase编号: 193990
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: C(=O)(CC(c1ccc(cc1)OC)C(C)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H25NO2/c1-13(2)16(12-17(19)18-10-4-5-11-18)14-6-8-15(20-3)9-7-14/h6-9,13,16H,4-5,10-12H2,1-3H3
• InChIKey: PHVSIODCJGDKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

登记号

• PubChem SID: 164249900
• PubChem CID: 3471847

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9627025
• LogD (pH = 7.4): 2.9627054
• Log P: 2.9627054
• 摩尔折射率: 81.2846 cm^3
• 极化性: 31.741465 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds