N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 554803
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N4O3/c28-23(19-6-1-2-7-20(19)27-12-4-10-24-27)26-11-3-5-18(16-26)25-17-8-9-21-22(15-17)30-14-13-29-21/h1-2,4,6-10,12,15,18,25H,3,5,11,13-14,16H2
• InChIKey: MOQDIYQOASOUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(pyrazol-1-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4369705
• LogD (pH = 7.4): 2.6075768
• Log P: 2.6102529
• Molar Refractivity: 115.7429 cm^3
• Polarizability: 43.76327 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -5.17
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4