1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 351512
• 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)CC2C=CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)CC1CCC=C1)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-15-6-3-7-16(13-15)25-19(18(23)24)8-10-21(11-9-19)17(22)12-14-4-1-2-5-14/h1,3-4,6-7,13-14H,2,5,8-12H2,(H,23,24)
• InChIKey: FBLMGSKIYZSVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6745312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5902712
• LogD (pH = 7.4): -0.9018504
• Log P: 2.4137208
• 摩尔折射率: 90.8772 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.41
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5