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

• ChemBase ID: 712694
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N4O2/c1-27-15-19(24(26-27)18-6-3-2-4-7-18)16-28-11-5-8-21(17-28)25-20-9-10-22-23(14-20)30-13-12-29-22/h2-4,6-7,9-10,14-15,21,25H,5,8,11-13,16-17H2,1H3
• InChIKey: ILHKSUJDCQOOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5393451
• LogD (pH = 7.4): 2.214237
• Log P: 3.6287744
• Molar Refractivity: 130.7197 cm^3
• Polarizability: 46.752438 Å^3
• Polar Surface Area: 51.55 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: 4.14
• LOG S: -4.8
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5