N-cyclopropyl-3-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 778397
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3cc(cc(c3)C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cc(C)cc(c1)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-17-12-18(2)14-19(13-17)16-27-10-8-22(9-11-27)30-24-15-20(4-7-23(24)29-3)25(28)26-21-5-6-21/h4,7,12-15,21-22H,5-6,8-11,16H2,1-3H3,(H,26,28)
• InChIKey: KZFJZMQLSGHSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-({1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-{[1-(3,5-dimethylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0188426
• LogD (pH = 7.4): 2.7490582
• Log P: 3.9759061
• Molar Refractivity: 120.3168 cm^3
• Polarizability: 46.11914 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.54
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6