N-(1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 845092
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C27H32N4O5/c1-34-22-8-10-23(11-9-22)36-24-13-15-30(16-14-24)27(33)19-31-18-21(17-28-31)29-26(32)12-7-20-5-3-4-6-25(20)35-2/h3-6,8-11,17-18,24H,7,12-16,19H2,1-2H3,(H,29,32)
• InChIKey: YOABKAILUPPTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(1-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.372969
• LogD (pH = 7.4): 2.3729706
• Log P: 2.3729863
• Molar Refractivity: 147.7581 cm^3
• Polarizability: 52.14672 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.98
• LOG S: -5.61
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 8