N-(3-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide

• ChemBase ID: 772831
• Molecular Formular: C29H37N3O3
• Molecular Mass: 475.62238
• Monoisotopic Mass: 475.28349206
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NC3C4CC5(CC3CC(C4)C5)O)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O
• InChI: InChI=1S/C29H37N3O3/c1-35-26-8-3-2-7-25(26)28(33)31-23-5-4-6-24(15-23)32-11-9-22(10-12-32)30-27-20-13-19-14-21(27)18-29(34,16-19)17-20/h2-8,15,19-22,27,30,34H,9-14,16-18H2,1H3,(H,31,33)
• InChIKey: MUTRIUYMIJCDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(3-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-methoxybenzamide
• Synonyms: N-(3-{4-[(5-hydroxy-2-adamantyl)amino]-1-piperidinyl}phenyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914259
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27949628
• LogD (pH = 7.4): 0.5367547
• Log P: 3.5198567
• Molar Refractivity: 139.772 cm^3
• Polarizability: 53.45094 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -5.87
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5