N-({1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 717792
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: n1c(CC(=O)N2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N4O3/c1-31-19-10-8-17(9-11-19)13-23(29)25-15-18-5-4-12-28(16-18)24(30)14-22-20-6-2-3-7-21(20)26-27-22/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,25,29)(H,26,27)
• InChIKey: DWIIOEXBJGGIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-({1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
• Synonyms: N-{[1-(1H-indazol-3-ylacetyl)-3-piperidinyl]methyl}-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1691585
• LogD (pH = 7.4): 2.1691456
• Log P: 2.1691663
• Molar Refractivity: 119.3542 cm^3
• Polarizability: 46.85054 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.69
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6