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

• ChemBase ID: 330937
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H24N4O3/c28-23(17-4-7-20(8-5-17)27-12-2-10-24-27)26-11-1-3-19(16-26)25-18-6-9-21-22(15-18)30-14-13-29-21/h2,4-10,12,15,19,25H,1,3,11,13-14,16H2
• InChIKey: WKVKCPSUPOKADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4369693
• LogD (pH = 7.4): 2.6075768
• Log P: 2.6102529
• Molar Refractivity: 115.7429 cm^3
• Polarizability: 43.757942 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: -5.65
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4