2-(3-fluorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid

• ChemBase编号: 628870
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C(c1cccc(c1)F)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)20-8-6-12(7-9-20)16(21)19-15(17(22)23)13-4-3-5-14(18)10-13/h3-5,10-12,15H,6-9H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: JUUYHVJBFJYDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid
• IUPAC传统名: (3-fluorophenyl)[(1-isopropylpiperidin-4-yl)formamido]acetic acid
• 别名: (3-fluorophenyl){[(1-isopropyl-4-piperidinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3687866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72285855
• LogD (pH = 7.4): -0.72329754
• Log P: -0.72113055
• 摩尔折射率: 84.9152 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.36
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5