1-(3-cyclopropylpropanoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 518391
• 分子式: C18H22FNO4
• 平均质量: 335.3699832
• 单一同位素质量: 335.15328641
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(C(=O)CCC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1F)C(=O)O)CCC1CC1
• InChI: InChI=1S/C18H22FNO4/c19-14-3-1-2-4-15(14)24-18(17(22)23)9-11-20(12-10-18)16(21)8-7-13-5-6-13/h1-4,13H,5-12H2,(H,22,23)
• InChIKey: RMDAMYTVIRTFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropylpropanoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyclopropylpropanoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-cyclopropylpropanoyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5970788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43286628
• LogD (pH = 7.4): -1.0129943
• Log P: 2.3310738
• 摩尔折射率: 85.1596 cm^3
• 极化性: 33.10947 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: 2.81
• LOG S: -4.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6