N-(4-{4-[(adamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase ID: 650017
• Molecular Formular: C29H37N3O2
• Molecular Mass: 459.62298
• Monoisotopic Mass: 459.28857744
• SMILES: C1(C2CC3CC1CC(C2)C3)NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NC1C2CC3CC1CC(C2)C3)COc1ccccc1
• InChI: InChI=1S/C29H37N3O2/c33-28(19-34-27-4-2-1-3-5-27)30-24-6-8-26(9-7-24)32-12-10-25(11-13-32)31-29-22-15-20-14-21(17-22)18-23(29)16-20/h1-9,20-23,25,29,31H,10-19H2,(H,30,33)
• InChIKey: QUNMZSBRPRWICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(adamantan-2-yl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-{4-[4-(adamantan-2-ylamino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• Synonyms: N-{4-[4-(2-adamantylamino)-1-piperidinyl]phenyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.796742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4100797
• LogD (pH = 7.4): 1.5599233
• Log P: 4.5453067
• Molar Refractivity: 136.9183 cm^3
• Polarizability: 52.864975 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 4.85
• LOG S: -6.37