1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 758728
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H19FN2O3/c21-17-6-3-7-18(12-17)26-20(19(24)25)8-10-23(11-9-20)14-16-5-2-1-4-15(16)13-22/h1-7,12H,8-11,14H2,(H,24,25)
• InChIKey: WALZCRUFTQUCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-cyanobenzyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8061082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54504335
• LogD (pH = 7.4): 0.3084774
• Log P: 0.5466666
• 摩尔折射率: 94.6473 cm^3
• 极化性: 36.303596 Å^3
• 极化表面积: 73.56 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.64
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5