1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 532134
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: c1(cn(c(c1)CN1CCC(Oc2c(cc(cc2)F)C)(C(=O)O)CC1)C)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)Cc1cc(cn1C)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H25FN2O4/c1-14-10-17(22)4-5-19(14)28-21(20(26)27)6-8-24(9-7-21)13-18-11-16(15(2)25)12-23(18)3/h4-5,10-12H,6-9,13H2,1-3H3,(H,26,27)
• InChIKey: CNPDZSKBHKJWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3277311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015263765
• LogD (pH = 7.4): -0.292152
• Log P: 0.014824537
• 摩尔折射率: 103.9027 cm^3
• 极化性: 39.47533 Å^3
• 极化表面积: 71.77 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.18
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6