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

• ChemBase ID: 677508
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)NC(=O)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C20H28N4O3/c1-4-27-19-13-16(5-6-18(19)26-3)14-23-11-8-17(9-12-23)24-20(7-10-21-24)22-15(2)25/h5-7,10,13,17H,4,8-9,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: AGKDKASMAWARGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9782348
• LogD (pH = 7.4): 0.78929555
• Log P: 1.520852
• Molar Refractivity: 116.8164 cm^3
• Polarizability: 40.259884 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: 1.72
• LOG S: -4.05
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4