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

• ChemBase编号: 509196
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H24FNO2/c1-15-9-10-18(19(22)12-15)21(24)23-11-5-7-17(13-23)14-25-20-8-4-3-6-16(20)2/h3-4,6,8-10,12,17H,5,7,11,13-14H2,1-2H3
• InChIKey: YZNBGYVMTDCELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methylbenzoyl)-3-(2-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(2-fluoro-4-methylbenzoyl)-3-(2-methylphenoxymethyl)piperidine
• 别名: 1-(2-fluoro-4-methylbenzoyl)-3-[(2-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5951514
• LogD (pH = 7.4): 4.5951514
• Log P: 4.5951514
• 摩尔折射率: 97.932 cm^3
• 极化性: 36.934143 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.7
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4