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

• ChemBase ID: 382003
• Molecular Formular: C13H24N4
• Molecular Mass: 236.35646
• Monoisotopic Mass: 236.20009679
• SMILES: n1[nH]c(c(c1C)CCCNC1CNCCC1)C
• Canonical SMILES: Cc1[nH]nc(c1CCCNC1CCCNC1)C
• InChI: InChI=1S/C13H24N4/c1-10-13(11(2)17-16-10)6-4-8-15-12-5-3-7-14-9-12/h12,14-15H,3-9H2,1-2H3,(H,16,17)
• InChIKey: IYBKZBXAYFWAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410576
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6748917
• LogD (pH = 7.4): -1.518572
• Log P: 1.0011011
• Molar Refractivity: 72.0262 cm^3
• Polarizability: 27.6428 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.74
• LOG S: -0.55
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 5