N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)piperidin-4-amine

• ChemBase ID: 333807
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)23-10-8-17(9-11-23)20-12-16-13-21-22-19(16)15-4-6-18(24-3)7-5-15/h4-7,13-14,17,20H,8-12H2,1-3H3,(H,21,22)
• InChIKey: LIDVPOLQPUZSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-isopropyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• Synonyms: 1-isopropyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.529739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.01126
• LogD (pH = 7.4): -0.61391866
• Log P: 2.511372
• Molar Refractivity: 98.8393 cm^3
• Polarizability: 39.54095 Å^3
• Polar Surface Area: 53.18 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: 2.16
• LOG S: -2.44
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 6