N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase ID: 462207
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H30N4O/c1-18-8-3-4-10-20(18)13-15-28-14-7-9-19(17-28)16-27(2)24(29)23-21-11-5-6-12-22(21)25-26-23/h3-6,8,10-12,19H,7,9,13-17H2,1-2H3,(H,25,26)
• InChIKey: PDEBKDSMNRTKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7209484
• LogD (pH = 7.4): 2.1680753
• Log P: 3.7569914
• Molar Refractivity: 119.152 cm^3
• Polarizability: 46.180195 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: 3.78
• LOG S: -4.88
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6