N-(3-{[(adamantan-2-yl)amino]methyl}-5-(4-methylpiperazine-1-carbonyl)phenyl)acetamide

• ChemBase ID: 633314
• Molecular Formular: C25H36N4O2
• Molecular Mass: 424.57894
• Monoisotopic Mass: 424.28382641
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNC1C2CC3CC1CC(C2)C3)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(CNC2C3CC4CC2CC(C3)C4)cc(c1)NC(=O)C
• InChI: InChI=1S/C25H36N4O2/c1-16(30)27-23-13-19(12-22(14-23)25(31)29-5-3-28(2)4-6-29)15-26-24-20-8-17-7-18(10-20)11-21(24)9-17/h12-14,17-18,20-21,24,26H,3-11,15H2,1-2H3,(H,27,30)
• InChIKey: QDCCMGSMLYUTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(adamantan-2-yl)amino]methyl}-5-(4-methylpiperazine-1-carbonyl)phenyl)acetamide
• IUPAC Traditional name: N-{3-[(adamantan-2-ylamino)methyl]-5-(4-methylpiperazine-1-carbonyl)phenyl}acetamide
• Synonyms: N-{3-[(2-adamantylamino)methyl]-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4139225
• LogD (pH = 7.4): -0.0480501
• Log P: 2.0902195
• Molar Refractivity: 124.5411 cm^3
• Polarizability: 47.636948 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -3.45
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5