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

• ChemBase ID: 657637
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1cccc2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O/c1-2-29(24(30)23-21-10-3-4-11-22(21)26-27-23)17-19-8-6-13-28(16-19)14-12-18-7-5-9-20(25)15-18/h3-5,7,9-11,15,19H,2,6,8,12-14,16-17H2,1H3,(H,26,27)
• InChIKey: BIEOHVAIRCKHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.208194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1101756
• LogD (pH = 7.4): 2.8524745
• Log P: 3.8665812
• Molar Refractivity: 119.0758 cm^3
• Polarizability: 45.86746 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -5.27
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6