1-(3-cyclopropylpropanoyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 503457
• 分子式: C19H24FNO4
• 平均质量: 349.3965632
• 单一同位素质量: 349.16893647
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)CCC2CC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)CCC1CC1)C(=O)O
• InChI: InChI=1S/C19H24FNO4/c1-13-12-15(20)5-6-16(13)25-19(18(23)24)8-10-21(11-9-19)17(22)7-4-14-2-3-14/h5-6,12,14H,2-4,7-11H2,1H3,(H,23,24)
• InChIKey: GLBQYUKSAYXQQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6867533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.032865
• LogD (pH = 7.4): -0.46627715
• Log P: 2.844495
• 摩尔折射率: 90.2008 cm^3
• 极化性: 34.865093 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: 3.4
• LOG S: -4.65
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6