N-benzyl-4-[4-(1,4-oxazepan-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 316329
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1n(cc(n1)CN1CCCOCC1)C1CCN(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CN1CCOCCC1)NCc1ccccc1
• InChI: InChI=1S/C21H30N6O2/c28-21(22-15-18-5-2-1-3-6-18)26-10-7-20(8-11-26)27-17-19(23-24-27)16-25-9-4-13-29-14-12-25/h1-3,5-6,17,20H,4,7-16H2,(H,22,28)
• InChIKey: XZNIYBXINAEWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-[4-(1,4-oxazepan-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-[4-(1,4-oxazepan-4-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-benzyl-4-[4-(1,4-oxazepan-4-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2011931
• LogD (pH = 7.4): 0.71110773
• Log P: 0.7528621
• Molar Refractivity: 123.1871 cm^3
• Polarizability: 42.903206 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.838377

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.41
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5