2-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid

• ChemBase ID: 477943
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(c1ccc(OC2CCN(CC(=O)O)CC2)cc1)NCCc1ccccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-21(26)16-24-14-11-20(12-15-24)28-19-8-6-18(7-9-19)22(27)23-13-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,23,27)(H,25,26)
• InChIKey: RBONZTQZVZQDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• Synonyms: [4-(4-{[(2-phenylethyl)amino]carbonyl}phenoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.154544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.321965
• LogD (pH = 7.4): -0.32908672
• Log P: -0.32193738
• Molar Refractivity: 107.3996 cm^3
• Polarizability: 41.31445 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -6.67
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8