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

• ChemBase ID: 626697
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C24H28N4O3/c1-30-21-14-18(15-22(16-21)31-2)17-27-12-9-20(10-13-27)28-23(8-11-25-28)26-24(29)19-6-4-3-5-7-19/h3-8,11,14-16,20H,9-10,12-13,17H2,1-2H3,(H,26,29)
• InChIKey: JVYRGEGVOORBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5265059
• LogD (pH = 7.4): 2.2933216
• Log P: 3.0182185
• Molar Refractivity: 132.7383 cm^3
• Polarizability: 46.138584 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -4.84
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5