N-cyclopropyl-2-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 502509
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2ccc(cc2)CC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)CC)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-3-18-4-6-19(7-5-18)17-27-14-12-21(13-15-27)30-24-16-22(29-2)10-11-23(24)25(28)26-20-8-9-20/h4-7,10-11,16,20-21H,3,8-9,12-15,17H2,1-2H3,(H,26,28)
• InChIKey: ULQOJOIUPSYLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-{[1-(4-ethylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0622371
• LogD (pH = 7.4): 2.819329
• Log P: 3.9070535
• Molar Refractivity: 119.8766 cm^3
• Polarizability: 46.196827 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -5.34
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6