1-[(2S)-2-aminobutanoyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 492882
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)[C@@H](N)CC)CC1
• Canonical SMILES: CC[C@@H](C(=O)N1CCC(CC1)(Oc1ccc(cc1C)F)C(=O)O)N
• InChI: InChI=1S/C17H23FN2O4/c1-3-13(19)15(21)20-8-6-17(7-9-20,16(22)23)24-14-5-4-12(18)10-11(14)2/h4-5,10,13H,3,6-9,19H2,1-2H3,(H,22,23)/t13-/m0/s1
• InChIKey: GQEGHTHOYDMNGI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-aminobutanoyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-aminobutanoyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2S)-2-aminobutanoyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5557637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6674107
• LogD (pH = 7.4): -0.6986166
• Log P: -0.6656451
• 摩尔折射率: 86.0031 cm^3
• 极化性: 33.449844 Å^3
• 极化表面积: 92.86 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5