1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase ID: 695787
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-2-5-19-14-25(23-22-19)13-16-8-10-24(11-9-16)21(26)18-12-17-6-3-4-7-20(17)27-15-18/h3-4,6-7,14,16,18H,2,5,8-13,15H2,1H3
• InChIKey: OAEBSTBMJKBVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9130306
• LogD (pH = 7.4): 2.9130354
• Log P: 2.9130354
• Molar Refractivity: 115.5521 cm^3
• Polarizability: 40.06608 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -4.0
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5