N-cyclopropyl-4-methoxy-3-{[1-(3-phenylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 768483
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)CCCc2ccccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CCCc1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-29-23-12-9-20(25(28)26-21-10-11-21)18-24(23)30-22-13-16-27(17-14-22)15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9,12,18,21-22H,5,8,10-11,13-17H2,1H3,(H,26,28)
• InChIKey: HSAQIVCAUCGBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-{[1-(3-phenylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-{[1-(3-phenylpropyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-{[1-(3-phenylpropyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51897997
• LogD (pH = 7.4): 2.1443639
• Log P: 3.6822932
• Molar Refractivity: 119.5904 cm^3
• Polarizability: 46.200954 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -5.37
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8