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

• ChemBase ID: 625911
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)14-20(25)22-19-8-11-21-24(19)18-9-12-23(13-10-18)15-17-6-4-3-5-7-17/h3-4,8,11,16-18H,5-7,9-10,12-15H2,1-2H3,(H,22,25)
• InChIKey: NQTVLPJAGRQXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51903355
• LogD (pH = 7.4): 0.40396947
• Log P: 2.9393985
• Molar Refractivity: 115.1669 cm^3
• Polarizability: 39.38957 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.64
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5