2-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 500877
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(OC)cccc2)CC1)C(O)(C)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,24)16-12-22(20-19-16)13-8-10-21(11-9-13)17(23)14-6-4-5-7-15(14)25-3/h4-7,12-13,24H,8-11H2,1-3H3
• InChIKey: NLHXNCLMVNFJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.286085
• LogD (pH = 7.4): 1.2860857
• Log P: 1.286086
• Molar Refractivity: 105.6753 cm^3
• Polarizability: 35.853317 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -2.88
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4