N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 854300
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1[nH]c2c(c1CNC(=O)c1ccc(CN3CCCCC3)cc1)CCCCC2
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C22H30N4O/c27-22(23-15-21-19-7-3-1-4-8-20(19)24-25-21)18-11-9-17(10-12-18)16-26-13-5-2-6-14-26/h9-12H,1-8,13-16H2,(H,23,27)(H,24,25)
• InChIKey: ZOUALDJMBYXSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.649827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4363744
• LogD (pH = 7.4): 2.0534513
• Log P: 3.6103706
• Molar Refractivity: 110.6103 cm^3
• Polarizability: 41.566734 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -5.14
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5