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

• ChemBase ID: 610323
• Molecular Formular: C31H41N3O2
• Molecular Mass: 487.67614
• Monoisotopic Mass: 487.31987757
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O)CCCc1ccccc1
• InChI: InChI=1S/C31H41N3O2/c35-29(11-4-8-22-6-2-1-3-7-22)32-27-9-5-10-28(18-27)34-14-12-26(13-15-34)33-30-24-16-23-17-25(30)21-31(36,19-23)20-24/h1-3,5-7,9-10,18,23-26,30,33,36H,4,8,11-17,19-21H2,(H,32,35)
• InChIKey: JDJAOEDHBBOTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017042
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3063762
• LogD (pH = 7.4): 1.5637265
• Log P: 4.5468307
• Molar Refractivity: 146.5622 cm^3
• Polarizability: 56.496227 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.73
• LOG S: -7.08
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 8