3-(3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 837615
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H26N4O/c23-22(27)10-13-26-16-18(19-7-1-2-9-21(19)26)15-25-12-4-3-8-20(25)17-6-5-11-24-14-17/h1-2,5-7,9,11,14,16,20H,3-4,8,10,12-13,15H2,(H2,23,27)
• InChIKey: TUADWRRBOVYVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indol-1-yl)propanamide
• Synonyms: 3-{3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1H-indol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.32657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59996617
• LogD (pH = 7.4): 1.0272182
• Log P: 2.562068
• Molar Refractivity: 107.458 cm^3
• Polarizability: 42.841007 Å^3
• Polar Surface Area: 64.15 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: 2.79
• LOG S: -2.92
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6