N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide

• ChemBase ID: 555043
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H30N4O2/c1-29-21-9-7-19(8-10-21)23(28)25-22-11-14-24-27(22)20-12-15-26(16-13-20)17-18-5-3-2-4-6-18/h2-3,7-11,14,18,20H,4-6,12-13,15-17H2,1H3,(H,25,28)
• InChIKey: OUFVZWLGDJVWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-4-methoxybenzamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25454417
• LogD (pH = 7.4): 0.6693628
• Log P: 3.2037783
• Molar Refractivity: 128.5241 cm^3
• Polarizability: 44.10884 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -5.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5