N-cyclopropyl-4-methoxy-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 415698
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C(Cc3cnccc3)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(Cc1cccnc1)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H31N3O3/c1-17(14-18-4-3-11-25-16-18)27-12-9-21(10-13-27)30-23-15-19(5-8-22(23)29-2)24(28)26-20-6-7-20/h3-5,8,11,15-17,20-21H,6-7,9-10,12-14H2,1-2H3,(H,26,28)
• InChIKey: VDCGYBDUGXITTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-({1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48714834
• LogD (pH = 7.4): 1.2686799
• Log P: 2.4366271
• Molar Refractivity: 117.2513 cm^3
• Polarizability: 45.298176 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.83
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7