1-(2,6-difluoro-4-methoxybenzoyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 498902
• 分子式: C17H21F2NO4
• 平均质量: 341.3497464
• 单一同位素质量: 341.1438646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(cc(cc1F)OC)F
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1c(F)cc(cc1F)OC)C(=O)O
• InChI: InChI=1S/C17H21F2NO4/c1-3-5-17(16(22)23)6-4-7-20(10-17)15(21)14-12(18)8-11(24-2)9-13(14)19/h8-9H,3-7,10H2,1-2H3,(H,22,23)
• InChIKey: KXKATGNDUFCBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-4-methoxybenzoyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,6-difluoro-4-methoxybenzoyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-(2,6-difluoro-4-methoxybenzoyl)-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7831328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3546515
• LogD (pH = 7.4): -0.1969073
• Log P: 3.0731406
• 摩尔折射率: 83.7567 cm^3
• 极化性: 31.563343 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5