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

• ChemBase编号: 725175
• 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)C2CC=CCC2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-15-6-8-16(9-7-15)25-19(18(23)24)10-12-21(13-11-19)17(22)14-4-2-1-3-5-14/h1-2,6-9,14H,3-5,10-13H2,(H,23,24)
• InChIKey: MOULLLGKHYKSKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7604454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9292213
• LogD (pH = 7.4): -0.61044073
• Log P: 2.669688
• 摩尔折射率: 90.9031 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4