1-(3-chloro-4-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine

• ChemBase编号: 468648
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN2O2/c1-23-12-17(5-2-6-17)16(22)21-9-7-20(8-10-21)13-3-4-15(19)14(18)11-13/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: BJFOVOLMWFNTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• 别名: 1-(3-chloro-4-fluorophenyl)-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): 3.0447633
• LogD (pH = 7.4): 3.0447845
• Log P: 3.0447848
• 摩尔折射率: 88.8562 cm^3
• 极化性: 33.789528 Å^3
• 极化表面积: 32.78 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: 2.66
• LOG S: -3.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4