2-[2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase ID: 842334
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: N1(C(C2CCN(Cc3cc(OCC(=O)O)c(cc3)OC)CC2)C)CCCC1
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C21H32N2O4/c1-16(23-9-3-4-10-23)18-7-11-22(12-8-18)14-17-5-6-19(26-2)20(13-17)27-15-21(24)25/h5-6,13,16,18H,3-4,7-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: SUZIISGYFQFACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• Synonyms: [2-methoxy-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.124737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.866779
• LogD (pH = 7.4): -1.0958523
• Log P: -0.39730713
• Molar Refractivity: 105.8406 cm^3
• Polarizability: 41.409554 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -6.02
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8