3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 856578
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c1-18(9-12-3-4-14-15(7-12)25-11-24-14)5-2-6-22(10-18)17(23)13-8-16(19)21-20-13/h3-4,7-8H,2,5-6,9-11H2,1H3,(H3,19,20,21)
• InChIKey: VSEFQGGBKXPUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.665371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0165155
• LogD (pH = 7.4): 2.016353
• Log P: 2.0165834
• Molar Refractivity: 93.6735 cm^3
• Polarizability: 35.36559 Å^3
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.85
• Polar Surface Area: 93.47 Å^2
• Rotatable Bonds: 3