5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase ID: 445031
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n1(c(nnc1C1CCN(Cc2cc(C(=O)O)c(cc2)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H29N5O3/c1-23(2)13-18-21-22-19(24(18)3)15-7-9-25(10-8-15)12-14-5-6-17(28-4)16(11-14)20(26)27/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,26,27)
• InChIKey: LYKYWZDRESNQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-2-methoxybenzoic acid
• Synonyms: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2442071
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8350234
• LogD (pH = 7.4): -1.8506066
• Log P: -1.8996135
• Molar Refractivity: 110.4944 cm^3
• Polarizability: 41.291683 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.93
• LOG S: -2.82
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7