N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase ID: 510748
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34N4O/c1-18-6-4-5-7-22(18)25(31)28-24-10-13-27-30(24)21-11-14-29(15-12-21)17-19-8-9-20-16-23(19)26(20,2)3/h4-8,10,13,20-21,23H,9,11-12,14-17H2,1-3H3,(H,28,31)/t20-,23-/m0/s1
• InChIKey: KXRVXFXWXJXUEI-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC Traditional name: N-[2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• Synonyms: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.842889
• LogD (pH = 7.4): 2.2829685
• Log P: 4.1619763
• Molar Refractivity: 138.4762 cm^3
• Polarizability: 48.164318 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -6.25
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5