1-[(3-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 597815
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c21-14-16-5-4-6-17(13-16)15-22-11-9-20(10-12-22,19(23)24)25-18-7-2-1-3-8-18/h1-8,13H,9-12,15H2,(H,23,24)
• InChIKey: MGTNMGAPIJGDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8912098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39857286
• LogD (pH = 7.4): 0.34022045
• Log P: 0.39738548
• 摩尔折射率: 94.4309 cm^3
• 极化性: 36.623753 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: 2.84
• LOG S: -6.41
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5