4-(4-fluorophenyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-ol

• ChemBase编号: 624687
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO3/c1-23-13-17(7-2-8-17)16(21)20-11-9-18(22,10-12-20)14-3-5-15(19)6-4-14/h3-6,22H,2,7-13H2,1H3
• InChIKey: RBPYCWJQTHCLEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.966662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6688012
• LogD (pH = 7.4): 1.6688015
• Log P: 1.6688017
• 摩尔折射率: 85.7293 cm^3
• 极化性: 33.17259 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4