1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 714779
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cc(c(cc2)F)C)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ccc(c(c1)C)F)C(=O)O
• InChI: InChI=1S/C21H24FNO4/c1-15-13-16(7-8-17(15)22)14-23-11-9-21(10-12-23,20(24)25)27-19-6-4-3-5-18(19)26-2/h3-8,13H,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: QDUQROGQDHSTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-fluoro-3-methylphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-fluoro-3-methylbenzyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0109138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.041414
• LogD (pH = 7.4): 0.9796691
• Log P: 1.0402964
• 摩尔折射率: 100.4301 cm^3
• 极化性: 38.75748 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -7.19
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6