N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine

• ChemBase ID: 600695
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)10-18-11-19(24-23-18)14-25-7-3-4-17(13-25)22-16-5-6-20-21(12-16)27-9-8-26-20/h5-6,11-12,15,17,22H,3-4,7-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: DRFZZUJNSQIQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2004657
• LogD (pH = 7.4): 2.7495613
• Log P: 3.007166
• Molar Refractivity: 109.0406 cm^3
• Polarizability: 41.308426 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.06
• LOG S: -4.39
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5