N-cyclopropyl-3-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase ID: 448759
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C(CC(O)(C)C)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(CC(O)(C)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H34N2O4/c1-15(14-22(2,3)26)24-11-9-18(10-12-24)28-20-13-16(5-8-19(20)27-4)21(25)23-17-6-7-17/h5,8,13,15,17-18,26H,6-7,9-12,14H2,1-4H3,(H,23,25)
• InChIKey: NPJUCPYRQVYXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-3-{[1-(4-hydroxy-4-methylpentan-2-yl)piperidin-4-yl]oxy}-4-methoxybenzamide
• Synonyms: N-cyclopropyl-3-{[1-(3-hydroxy-1,3-dimethylbutyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.697134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5605077
• LogD (pH = 7.4): -0.042416837
• Log P: 1.7081747
• Molar Refractivity: 110.2553 cm^3
• Polarizability: 42.829323 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.75
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7