1-[3-(difluoromethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 538486
• 分子式: C17H21F2NO4
• 平均质量: 341.3497464
• 单一同位素质量: 341.1438646
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cccc(c1)OC(F)F)C(=O)O
• InChI: InChI=1S/C17H21F2NO4/c1-2-7-17(15(22)23)8-4-9-20(11-17)14(21)12-5-3-6-13(10-12)24-16(18)19/h3,5-6,10,16H,2,4,7-9,11H2,1H3,(H,22,23)
• InChIKey: JJHCBDCJROEFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(difluoromethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[3-(difluoromethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9528651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1597044
• LogD (pH = 7.4): 0.5290136
• Log P: 3.714495
• 摩尔折射率: 83.3328 cm^3
• 极化性: 31.623705 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.1
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6