1-(cyclohex-3-ene-1-carbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 386723
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-15-8-4-5-9-16(15)25-19(18(23)24)10-12-21(13-11-19)17(22)14-6-2-1-3-7-14/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,23,24)
• InChIKey: HVMNNZAOHRAWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7721555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9405364
• LogD (pH = 7.4): -0.6052873
• Log P: 2.669688
• 摩尔折射率: 90.9031 cm^3
• 极化性: 34.689663 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: 3.13
• LOG S: -4.41
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4