2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 319282
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(C(=O)O)c2ccc(OCC3CC3)cc2)CCC(CC1)c1ccncc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)OCC1CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H26N2O3/c25-22(26)21(19-3-5-20(6-4-19)27-15-16-1-2-16)24-13-9-18(10-14-24)17-7-11-23-12-8-17/h3-8,11-12,16,18,21H,1-2,9-10,13-15H2,(H,25,26)
• InChIKey: TXLDNSJSLGMSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethoxy)phenyl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(cyclopropylmethoxy)phenyl][4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• Synonyms: [4-(cyclopropylmethoxy)phenyl](4-pyridin-4-ylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1302112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31000885
• LogD (pH = 7.4): 0.54455936
• Log P: 0.5403691
• Molar Refractivity: 103.4645 cm^3
• Polarizability: 40.45107 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -5.21
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7