1-[(2,6-difluorophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 821345
• 分子式: C20H21F2NO3
• 平均质量: 361.3824464
• 单一同位素质量: 361.14894998
• SMILES: c1(CN2CCC(C(=O)O)(Oc3c(C)cccc3)CC2)c(F)cccc1F
• Canonical SMILES: Cc1ccccc1OC1(CCN(CC1)Cc1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C20H21F2NO3/c1-14-5-2-3-8-18(14)26-20(19(24)25)9-11-23(12-10-20)13-15-16(21)6-4-7-17(15)22/h2-8H,9-13H2,1H3,(H,24,25)
• InChIKey: IHAZLVWFCDISQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2,6-difluorobenzyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2784307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3777008
• LogD (pH = 7.4): 1.0360665
• Log P: 1.3787895
• 摩尔折射率: 94.1833 cm^3
• 极化性: 35.93086 Å^3
• 极化表面积: 49.77 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: 4.01
• LOG S: -7.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5