N-(1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 467051
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-21-9-5-6-18(16-21)17-26-14-11-20(12-15-26)27-22(10-13-24-27)25-23(28)19-7-3-2-4-8-19/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H,25,28)
• InChIKey: TUQIYQPAUPJYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: N-{1-[1-(3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42209443
• LogD (pH = 7.4): 2.1911826
• Log P: 3.1758897
• Molar Refractivity: 126.2751 cm^3
• Polarizability: 43.623264 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5