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

• ChemBase编号: 666263
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C(=O)(c1c(cc(cc1)C)F)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C21H24FNO3/c1-15-8-9-19(20(22)11-15)21(24)23-10-4-5-16(13-23)14-26-18-7-3-6-17(12-18)25-2/h3,6-9,11-12,16H,4-5,10,13-14H2,1-2H3
• InChIKey: HJDMJFMMRXYOCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.924059
• LogD (pH = 7.4): 3.924059
• Log P: 3.924059
• 摩尔折射率: 99.354 cm^3
• 极化性: 37.69919 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.24
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5