N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 785820
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)c2ccccc2OC)cc(c1)OC
• InChI: InChI=1S/C25H30N4O4/c1-31-20-14-18(15-21(16-20)32-2)17-28-12-9-19(10-13-28)29-24(8-11-26-29)27-25(30)22-6-4-5-7-23(22)33-3/h4-8,11,14-16,19H,9-10,12-13,17H2,1-3H3,(H,27,30)
• InChIKey: QSXWVSCHMWLYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3689136
• LogD (pH = 7.4): 2.135721
• Log P: 2.860547
• Molar Refractivity: 139.2015 cm^3
• Polarizability: 48.6626 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.05
• LOG S: -4.8
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5