propyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase ID: 408731
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O3/c1-3-10-25-17(23)22-6-4-14(5-7-22)16-19-18-15(20(16)2)13-21-8-11-24-12-9-21/h14H,3-13H2,1-2H3
• InChIKey: HMGZESXEDQPYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: propyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: propyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18270072
• LogD (pH = 7.4): 0.24836457
• Log P: 0.24926935
• Molar Refractivity: 96.4043 cm^3
• Polarizability: 36.514015 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.74
• LOG S: -1.39
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6