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

• ChemBase ID: 459494
• Molecular Formular: C19H21ClN2O4
• Molecular Mass: 376.83404
• Monoisotopic Mass: 376.11898484
• SMILES: N(C(c1c(Cl)cccc1)C(=O)O)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C19H21ClN2O4/c20-16-6-2-1-5-15(16)17(19(24)25)21-18(23)13-7-9-22(10-8-13)12-14-4-3-11-26-14/h1-6,11,13,17H,7-10,12H2,(H,21,23)(H,24,25)
• InChIKey: DVSRBXCCPHKXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3517797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24823324
• LogD (pH = 7.4): -0.2870614
• Log P: -0.24770434
• Molar Refractivity: 97.3397 cm^3
• Polarizability: 37.797485 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.98
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6