1-cyclopentanecarbonyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 724986
• 分子式: C19H24FNO4
• 平均质量: 349.3965632
• 单一同位素质量: 349.16893647
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1CCCC1)Oc1cc(C)ccc1F
• InChI: InChI=1S/C19H24FNO4/c1-13-6-7-15(20)16(12-13)25-19(18(23)24)8-10-21(11-9-19)17(22)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3,(H,23,24)
• InChIKey: DZDZBTTWYCCLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-cyclopentanecarbonyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopentylcarbonyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8678083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4636971
• LogD (pH = 7.4): -0.12947662
• Log P: 3.1004624
• 摩尔折射率: 90.2267 cm^3
• 极化性: 34.864357 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.6
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4