1-(4-fluoro-3-methylbenzoyl)-2-(3-methoxypropyl)piperidine

• ChemBase编号: 656247
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: C(=O)(N1C(CCCOC)CCCC1)c1cc(c(cc1)F)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H24FNO2/c1-13-12-14(8-9-16(13)18)17(20)19-10-4-3-6-15(19)7-5-11-21-2/h8-9,12,15H,3-7,10-11H2,1-2H3
• InChIKey: IUYYZUYRJYEHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-2-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-2-(3-methoxypropyl)piperidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-2-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3678415
• LogD (pH = 7.4): 3.3678417
• Log P: 3.3678417
• 摩尔折射率: 82.5531 cm^3
• 极化性: 31.128016 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.46
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5