N-(1H-indazol-7-yl)-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}benzamide

• ChemBase ID: 532738
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12c(NC(=O)c3cc(CN(C4CCN(CC4)C)C)ccc3)cccc2cn[nH]1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)C(=O)Nc1cccc2c1[nH]nc2)C
• InChI: InChI=1S/C22H27N5O/c1-26-11-9-19(10-12-26)27(2)15-16-5-3-6-17(13-16)22(28)24-20-8-4-7-18-14-23-25-21(18)20/h3-8,13-14,19H,9-12,15H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: NOITYVOXYPUQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-7-yl)-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}benzamide
• IUPAC Traditional name: N-(1H-indazol-7-yl)-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}benzamide
• Synonyms: N-1H-indazol-7-yl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4202862
• LogD (pH = 7.4): 0.16695103
• Log P: 2.1360273
• Molar Refractivity: 115.6004 cm^3
• Polarizability: 44.338867 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -4.15
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5