N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 475252
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H25N5O2/c25-19(17-13-24(23-22-17)12-15-3-1-7-20-10-15)21-11-14-5-6-18-16(9-14)4-2-8-26-18/h5-6,9,13,15,20H,1-4,7-8,10-12H2,(H,21,25)
• InChIKey: USKQCJZQJBELNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5534297
• LogD (pH = 7.4): -1.0817169
• Log P: 1.529184
• Molar Refractivity: 110.7835 cm^3
• Polarizability: 37.71126 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -2.97
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5