3-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 500799
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)cc([nH]n1)N
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H20N4O2/c1-22-12-6-4-5-11(9-12)14-7-2-3-8-20(14)16(21)13-10-15(17)19-18-13/h4-6,9-10,14H,2-3,7-8H2,1H3,(H3,17,18,19)
• InChIKey: SXMVWOBDXPNROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-{[2-(3-methoxyphenyl)piperidin-1-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.624632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6985054
• LogD (pH = 7.4): 1.6983193
• Log P: 1.6985726
• Molar Refractivity: 85.0869 cm^3
• Polarizability: 31.713598 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -1.83
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3