1-(2H-1,3-benzodioxol-5-yl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]piperidin-4-amine

• ChemBase ID: 615458
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(ncc1)C)C(NC1CCN(c2cc3c(OCO3)cc2)CC1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N4O2/c1-3-16(17-6-9-20-22(17)2)21-14-7-10-23(11-8-14)15-4-5-18-19(12-15)25-13-24-18/h4-6,9,12,14,16,21H,3,7-8,10-11,13H2,1-2H3
• InChIKey: JMLAIVAWKQNGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[1-(2-methylpyrazol-3-yl)propyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69618505
• LogD (pH = 7.4): 0.756653
• Log P: 2.359713
• Molar Refractivity: 108.7462 cm^3
• Polarizability: 37.621212 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: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.59
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5