1-[(3,4-difluorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine

• ChemBase编号: 689278
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C(=O)(N1CCN(Cc2cc(c(cc2)F)F)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-13-18(5-2-6-18)17(23)22-9-7-21(8-10-22)12-14-3-4-15(19)16(20)11-14/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: OTTDDGKDXWFVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• 别名: 1-(3,4-difluorobenzyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0586052
• LogD (pH = 7.4): 2.4098425
• Log P: 2.416795
• 摩尔折射率: 88.3819 cm^3
• 极化性: 33.771027 Å^3
• 极化表面积: 32.78 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: 1.75
• LOG S: -3.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5