1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 641993
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: C1(C(=O)O)(CN(Cc2c(ccc(c2)F)OC)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H24FNO3/c1-3-7-17(16(20)21)8-4-9-19(12-17)11-13-10-14(18)5-6-15(13)22-2/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: JHIGKJFOLHZDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-(5-fluoro-2-methoxybenzyl)-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.449001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8443406
• LogD (pH = 7.4): 0.830752
• Log P: 0.84604955
• 摩尔折射率: 83.2112 cm^3
• 极化性: 32.24545 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.51
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6