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

• ChemBase ID: 612445
• Molecular Formular: C21H27N7O2
• Molecular Mass: 409.48478
• Monoisotopic Mass: 409.22262314
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCc3nc[nH]n3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NCc1n[nH]cn1
• InChI: InChI=1S/C21H27N7O2/c29-20(22-12-19-23-14-24-26-19)15-4-3-9-28(13-15)16-7-10-27(11-8-16)21-25-17-5-1-2-6-18(17)30-21/h1-2,5-6,14-16H,3-4,7-13H2,(H,22,29)(H,23,24,26)
• InChIKey: ZBFRWADOPFGMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.603813
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4938141
• LogD (pH = 7.4): 0.073205106
• Log P: 1.0422419
• Molar Refractivity: 114.0077 cm^3
• Polarizability: 43.860985 Å^3
• Polar Surface Area: 103.18 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: 1.34
• LOG S: -3.32
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 5