2-(1H-indol-3-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 619010
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-27-19-10-8-17(9-11-19)24-18-5-4-12-25(15-18)22(26)13-16-14-23-21-7-3-2-6-20(16)21/h2-3,6-11,14,18,23-24H,4-5,12-13,15H2,1H3
• InChIKey: VICLIARPYUSRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(1H-indol-3-ylacetyl)-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5611334
• LogD (pH = 7.4): 2.9252014
• Log P: 2.9325578
• Molar Refractivity: 108.0249 cm^3
• Polarizability: 42.173477 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -4.29
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5