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

• ChemBase ID: 378154
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC(c1ccc(cc1)Cl)C(=O)O)C
• InChI: InChI=1S/C17H23ClN2O3/c1-11(2)20-9-7-13(8-10-20)16(21)19-15(17(22)23)12-3-5-14(18)6-4-12/h3-6,11,13,15H,7-10H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: OVAVTGVVKYRSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid
• IUPAC Traditional name: (4-chlorophenyl)[(1-isopropylpiperidin-4-yl)formamido]acetic acid
• Synonyms: (4-chlorophenyl){[(1-isopropyl-4-piperidinyl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.359396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2614632
• LogD (pH = 7.4): -0.26195812
• Log P: -0.2597738
• Molar Refractivity: 89.5036 cm^3
• Polarizability: 34.990314 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -3.94
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5