1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 492611
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)CCn2ncnc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCn1cncn1
• InChI: InChI=1S/C18H23N5O3/c24-18(5-7-23-13-19-12-20-23)22-6-1-2-15(11-22)21-14-3-4-16-17(10-14)26-9-8-25-16/h3-4,10,12-13,15,21H,1-2,5-9,11H2
• InChIKey: VSBRWDADXCEBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15075067
• LogD (pH = 7.4): 0.3205289
• Log P: 0.32318786
• Molar Refractivity: 108.9865 cm^3
• Polarizability: 36.55525 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -3.17
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5