4-(4-acetyl-3-fluorophenoxy)-1-cycloheptylpiperidine-4-carboxylic acid

• ChemBase编号: 486870
• 分子式: C21H28FNO4
• 平均质量: 377.4497232
• 单一同位素质量: 377.2002366
• SMILES: C1(C(=O)O)(Oc2cc(c(cc2)C(=O)C)F)CCN(CC1)C1CCCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CCCCCC1)Oc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C21H28FNO4/c1-15(24)18-9-8-17(14-19(18)22)27-21(20(25)26)10-12-23(13-11-21)16-6-4-2-3-5-7-16/h8-9,14,16H,2-7,10-13H2,1H3,(H,25,26)
• InChIKey: LECIPLAPHPPNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetyl-3-fluorophenoxy)-1-cycloheptylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-acetyl-3-fluorophenoxy)-1-cycloheptylpiperidine-4-carboxylic acid
• 别名: 4-(4-acetyl-3-fluorophenoxy)-1-cycloheptylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3074124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75990605
• LogD (pH = 7.4): 0.7571507
• Log P: 0.76134145
• 摩尔折射率: 100.3311 cm^3
• 极化性: 38.955734 Å^3
• 极化表面积: 66.84 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.74
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5