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

• ChemBase编号: 489220
• 分子式: C19H22FNO4
• 平均质量: 347.3806832
• 单一同位素质量: 347.15328641
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-15-7-4-8-16(13-15)25-19(18(23)24)9-11-21(12-10-19)17(22)14-5-2-1-3-6-14/h1-2,4,7-8,13-14H,3,5-6,9-12H2,(H,23,24)
• InChIKey: PNFNAJOGPLYIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7641547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9328056
• LogD (pH = 7.4): -0.60881674
• Log P: 2.669688
• 摩尔折射率: 90.9031 cm^3
• 极化性: 34.689346 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: 3.23
• LOG S: -4.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4