1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 500454
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26N4O3/c29-24(19-14-25-28(16-19)15-18-5-2-1-3-6-18)27-10-4-7-21(17-27)26-20-8-9-22-23(13-20)31-12-11-30-22/h1-3,5-6,8-9,13-14,16,21,26H,4,7,10-12,15,17H2
• InChIKey: DDQANXOLBPVUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.50353
• LogD (pH = 7.4): 2.6740923
• Log P: 2.6767676
• Molar Refractivity: 130.8972 cm^3
• Polarizability: 44.854538 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -5.85
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5