N-methyl-1-(5-methyl-1H-indazole-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 506750
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-17-10-11-21-20(15-17)22(25-24-21)23(28)27-13-6-9-19(16-27)26(2)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: FWQCADISQNRCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(5-methyl-1H-indazole-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-(5-methyl-1H-indazole-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: N-methyl-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.404404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80252886
• LogD (pH = 7.4): 2.406819
• Log P: 3.8069706
• Molar Refractivity: 114.212 cm^3
• Polarizability: 44.33299 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: 4.41
• LOG S: -4.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5