N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 456937
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H25N5O3/c25-19(16-13-24(23-22-16)12-15-3-1-6-20-10-15)21-11-14-4-5-17-18(9-14)27-8-2-7-26-17/h4-5,9,13,15,20H,1-3,6-8,10-12H2,(H,21,25)
• InChIKey: BAPPFECRRUEOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727705
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3071218
• LogD (pH = 7.4): -1.835367
• Log P: 0.77282876
• Molar Refractivity: 112.2325 cm^3
• Polarizability: 38.48744 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.76
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5