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

• ChemBase ID: 655741
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-25(16-21-19-7-3-4-8-20(19)23-24-21)22(27)18-11-9-17(10-12-18)15-26-13-5-2-6-14-26/h9-12H,2-8,13-16H2,1H3,(H,23,24)
• InChIKey: OAEMYTFMOOWBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21746773
• LogD (pH = 7.4): 1.8361564
• Log P: 3.389478
• Molar Refractivity: 110.906 cm^3
• Polarizability: 41.566505 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -4.03
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5