N-cyclopropyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 378441
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3ccc(cc3)CC)CC2)c(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)Oc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-3-18-4-6-19(7-5-18)17-27-14-12-22(13-15-27)30-24-16-20(8-11-23(24)29-2)25(28)26-21-9-10-21/h4-8,11,16,21-22H,3,9-10,12-15,17H2,1-2H3,(H,26,28)
• InChIKey: BVQFANAMKZOEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-{[1-(4-ethylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -5.29
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0914495
• LogD (pH = 7.4): 2.853229
• Log P: 3.9070535
• Molar Refractivity: 119.8766 cm^3
• Polarizability: 46.19624 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.807403
• H Acceptors: 4