2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 727655
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(c1ccc(cc1)OC(C)C)C(=O)O)C
• InChI: InChI=1S/C21H34N2O4/c1-16(2)27-19-7-5-18(6-8-19)20(21(24)25)22(3)15-17-9-11-23(12-10-17)13-14-26-4/h5-8,16-17,20H,9-15H2,1-4H3,(H,24,25)
• InChIKey: UQGAOENYGUQGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: (4-isopropoxyphenyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)acetic acid
• Synonyms: (4-isopropoxyphenyl)[{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5595841
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0608196
• LogD (pH = 7.4): -1.342039
• Log P: -0.24336739
• Molar Refractivity: 107.3738 cm^3
• Polarizability: 42.14936 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -4.8
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 10