1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 789149
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C1(C(=O)O)(CCN(C(=O)CC2C=CCC2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)CC1CCC=C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO4/c20-15-5-7-16(8-6-15)25-19(18(23)24)9-11-21(12-10-19)17(22)13-14-3-1-2-4-14/h1,3,5-8,14H,2,4,9-13H2,(H,23,24)
• InChIKey: YXQLDNZDWXQDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6708426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5867081
• LogD (pH = 7.4): -0.9032811
• Log P: 2.4137208
• 摩尔折射率: 90.8772 cm^3
• 极化性: 34.689175 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: 3.15
• LOG S: -4.42
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5