2-(3-fluorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid

• ChemBase编号: 528841
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(C(=O)O)(NC(=O)CCCN1CCCCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cccc(c1)F)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C17H23FN2O3/c18-14-7-4-6-13(12-14)16(17(22)23)19-15(21)8-5-11-20-9-2-1-3-10-20/h4,6-7,12,16H,1-3,5,8-11H2,(H,19,21)(H,22,23)
• InChIKey: LFMFASMCRWBREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid
• IUPAC传统名: (3-fluorophenyl)[4-(piperidin-1-yl)butanamido]acetic acid
• 别名: (3-fluorophenyl){[4-(1-piperidinyl)butanoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3921711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7154804
• LogD (pH = 7.4): -0.7154687
• Log P: -0.7136442
• 摩尔折射率: 85.0469 cm^3
• 极化性: 32.80017 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7