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

• ChemBase编号: 819670
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: C1(C(=O)O)(CN(Cc2c(ccc(c2)F)OC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H24FNO4/c1-22-9-7-17(16(20)21)6-3-8-19(12-17)11-13-10-14(18)4-5-15(13)23-2/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: UEEPDKWTXJDJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3695652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39218843
• LogD (pH = 7.4): -0.4146088
• Log P: -0.39108565
• 摩尔折射率: 85.2901 cm^3
• 极化性: 32.9708 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.39
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7