2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 735665
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(c(nn2)CN(CCO)C)C)CC1
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C19H26N6O2/c1-23(11-12-26)13-17-21-22-18(24(17)2)14-7-9-25(10-8-14)19-20-15-5-3-4-6-16(15)27-19/h3-6,14,26H,7-13H2,1-2H3
• InChIKey: YMGLFAFGEHZKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• Synonyms: 2-[({5-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04202139
• LogD (pH = 7.4): 0.9346082
• Log P: 0.9741418
• Molar Refractivity: 105.0916 cm^3
• Polarizability: 40.16197 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -2.52
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 6