3-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 773307
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c12c(CN3CCC(CCC(=O)N)CC3)cccc1[nH]cc2
• Canonical SMILES: NC(=O)CCC1CCN(CC1)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H23N3O/c18-17(21)5-4-13-7-10-20(11-8-13)12-14-2-1-3-16-15(14)6-9-19-16/h1-3,6,9,13,19H,4-5,7-8,10-12H2,(H2,18,21)
• InChIKey: SQKKHNLSJZQODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: 3-[1-(1H-indol-4-ylmethyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.172205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5276302
• LogD (pH = 7.4): -0.4767744
• Log P: 1.9127427
• Molar Refractivity: 85.0674 cm^3
• Polarizability: 34.14423 Å^3
• Polar Surface Area: 62.12 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: 1.18
• LOG S: -2.29
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5