N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase ID: 370292
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1(cnnc1)CCN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CCn1cnnc1
• InChI: InChI=1S/C20H27N5O3/c26-20(23-17-2-3-18-19(13-17)28-12-11-27-18)4-1-16-5-7-24(8-6-16)9-10-25-14-21-22-15-25/h2-3,13-16H,1,4-12H2,(H,23,26)
• InChIKey: DYHQFKZFNZTKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302241
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.404354
• LogD (pH = 7.4): -0.8050598
• Log P: 0.7903599
• Molar Refractivity: 108.9375 cm^3
• Polarizability: 40.51882 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -3.2
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7