4-{4-[(5-hydroxyadamantan-2-yl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 382761
• Molecular Formular: C28H36N4O2
• Molecular Mass: 460.61104
• Monoisotopic Mass: 460.28382641
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1C2CC3CC1CC(C2)(C3)O)NCc1cccnc1
• InChI: InChI=1S/C28H36N4O2/c33-27(30-18-19-2-1-9-29-17-19)21-3-5-25(6-4-21)32-10-7-24(8-11-32)31-26-22-12-20-13-23(26)16-28(34,14-20)15-22/h1-6,9,17,20,22-24,26,31,34H,7-8,10-16,18H2,(H,30,33)
• InChIKey: YVNVLRTXZCYQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693852
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1438203
• LogD (pH = 7.4): -0.81732976
• Log P: 2.1667602
• Molar Refractivity: 134.2061 cm^3
• Polarizability: 51.687595 Å^3
• Polar Surface Area: 77.49 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: 1.62
• LOG S: -5.71
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6