N-(adamantan-1-yl)-1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase ID: 365376
• Molecular Formular: C31H39N5O3
• Molecular Mass: 529.67306
• Monoisotopic Mass: 529.30529013
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC23CC4CC(C2)CC(C3)C4)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C31H39N5O3/c1-18-25(19(2)34(3)33-18)17-36-29(38)24-5-4-6-26(27(24)30(36)39)35-9-7-23(8-10-35)28(37)32-31-14-20-11-21(15-31)13-22(12-20)16-31/h4-6,20-23H,7-17H2,1-3H3,(H,32,37)
• InChIKey: ZRCHTHYBZYQWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-1-{1,3-dioxo-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-1-{1,3-dioxo-2-[(trimethylpyrazol-4-yl)methyl]isoindol-4-yl}piperidine-4-carboxamide
• Synonyms: N-1-adamantyl-1-{1,3-dioxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0874782
• LogD (pH = 7.4): 3.0896306
• Log P: 3.089658
• Molar Refractivity: 162.6149 cm^3
• Polarizability: 56.57027 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -7.64
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5