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

• ChemBase ID: 759303
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)C(O)(C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,26)18-12-24(22-21-18)16-7-9-23(10-8-16)19(25)15-11-14-5-3-4-6-17(14)27-13-15/h3-6,12,15-16,26H,7-11,13H2,1-2H3
• InChIKey: QIEHGHYGAYFKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)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): 1.4916112
• LogD (pH = 7.4): 1.491612
• Log P: 1.4916122
• Molar Refractivity: 112.4156 cm^3
• Polarizability: 39.014053 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.38
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3