N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indazole-3-carboxamide

• ChemBase ID: 395071
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H27FN4O/c1-27(23(29)22-20-4-2-3-5-21(20)25-26-22)16-18-11-14-28(15-12-18)13-10-17-6-8-19(24)9-7-17/h2-9,18H,10-16H2,1H3,(H,25,26)
• InChIKey: VMQYHPQMLPEJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indazole-3-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.226274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4510252
• LogD (pH = 7.4): 2.0685782
• Log P: 3.3820527
• Molar Refractivity: 114.426 cm^3
• Polarizability: 44.02397 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: 3.47
• LOG S: -4.9
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6