2-(4-fluorophenyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine

• ChemBase编号: 748128
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1(C(=O)C2(COC)CCC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO2/c1-22-13-18(10-4-11-18)17(21)20-12-3-2-5-16(20)14-6-8-15(19)9-7-14/h6-9,16H,2-5,10-13H2,1H3
• InChIKey: SAUFVDXUMXNBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• 别名: 2-(4-fluorophenyl)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3371062
• LogD (pH = 7.4): 3.3371067
• Log P: 3.3371067
• 摩尔折射率: 83.9276 cm^3
• 极化性: 32.52805 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: 2.93
• LOG S: -3.93
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4