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

• ChemBase ID: 757520
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N4O3/c1-30-21-8-6-19(7-9-21)24(29)26-23-10-13-25-28(23)20-11-14-27(15-12-20)17-18-4-3-5-22(16-18)31-2/h3-10,13,16,20H,11-12,14-15,17H2,1-2H3,(H,26,29)
• InChIKey: SLISJERVQIEYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26442155
• LogD (pH = 7.4): 2.0335095
• Log P: 3.0182185
• Molar Refractivity: 132.7383 cm^3
• Polarizability: 46.13805 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.814448

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -4.64
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5