4-(2,6-difluorophenoxy)-1-(hexan-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 360054
• 分子式: C18H25F2NO3
• 平均质量: 341.3928064
• 单一同位素质量: 341.18025011
• SMILES: C1(Oc2c(F)cccc2F)(C(=O)O)CCN(CC1)C(CCCC)C
• Canonical SMILES: CCCCC(N1CCC(CC1)(Oc1c(F)cccc1F)C(=O)O)C
• InChI: InChI=1S/C18H25F2NO3/c1-3-4-6-13(2)21-11-9-18(10-12-21,17(22)23)24-16-14(19)7-5-8-15(16)20/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,22,23)
• InChIKey: MMQUTWREIPVEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-difluorophenoxy)-1-(hexan-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,6-difluorophenoxy)-1-(hexan-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2,6-difluorophenoxy)-1-(1-methylpentyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.224676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2864156
• LogD (pH = 7.4): 1.2844168
• Log P: 1.2876109
• 摩尔折射率: 87.4229 cm^3
• 极化性: 33.80992 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.07
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7