3-(piperidin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

• ChemBase ID: 773347
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c12c([nH]nc2)CCC(NC(=O)c2cc(CC3CCNCC3)ccc2)C1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H26N4O/c25-20(23-18-4-5-19-17(12-18)13-22-24-19)16-3-1-2-15(11-16)10-14-6-8-21-9-7-14/h1-3,11,13-14,18,21H,4-10,12H2,(H,22,24)(H,23,25)
• InChIKey: AZKHSJPHJFMGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• IUPAC Traditional name: 3-(piperidin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• Synonyms: 3-(4-piperidinylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31353
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0088489
• LogD (pH = 7.4): -0.5518205
• Log P: 2.222832
• Molar Refractivity: 100.7224 cm^3
• Polarizability: 37.96516 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.49
• LOG S: -3.79
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4