N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide

• ChemBase ID: 433614
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1n[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26-14-7-10-19(16-26)17-27(15-13-18-8-3-2-4-9-18)23(28)22-20-11-5-6-12-21(20)24-25-22/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,24,25)
• InChIKey: FPCRIKFABVMFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide
• Synonyms: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.212603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47955957
• LogD (pH = 7.4): 2.1766534
• Log P: 3.310459
• Molar Refractivity: 114.1108 cm^3
• Polarizability: 44.492916 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -4.29
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6