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

• ChemBase ID: 823655
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)COCC)CC1)NC(=O)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C21H30N4O3/c1-4-28-15-18-13-17(5-6-20(18)27-3)14-24-11-8-19(9-12-24)25-21(7-10-22-25)23-16(2)26/h5-7,10,13,19H,4,8-9,11-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: XUXJFFOKLOIIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0722101
• LogD (pH = 7.4): 0.70192146
• Log P: 1.5543
• Molar Refractivity: 121.9203 cm^3
• Polarizability: 42.107876 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -4.53
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5