2-(2-fluorophenyl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}acetic acid

• ChemBase ID: 595960
• Molecular Formular: C21H23FN2O3
• Molecular Mass: 370.4173232
• Monoisotopic Mass: 370.16927083
• SMILES: N(C(c1c(F)cccc1)C(=O)O)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OC(=O)C(c1ccccc1F)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H23FN2O3/c22-18-7-3-2-6-17(18)19(21(26)27)23-20(25)16-10-8-15(9-11-16)14-24-12-4-1-5-13-24/h2-3,6-11,19H,1,4-5,12-14H2,(H,23,25)(H,26,27)
• InChIKey: LRCPMGDQOYRPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: (2-fluorophenyl)({[4-(piperidin-1-ylmethyl)phenyl]formamido})acetic acid
• Synonyms: (2-fluorophenyl){[4-(1-piperidinylmethyl)benzoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1459544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66422564
• LogD (pH = 7.4): 0.65578735
• Log P: 0.6650331
• Molar Refractivity: 101.3767 cm^3
• Polarizability: 38.459858 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.63
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6