N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

• ChemBase ID: 663068
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H27N3O/c1-15(2)10-20(24)21-12-16-6-5-9-23(13-16)14-18-11-17-7-3-4-8-19(17)22-18/h3-4,7-8,10-11,16,22H,5-6,9,12-14H2,1-2H3,(H,21,24)
• InChIKey: RMDQKVARAGPGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide
• IUPAC Traditional name: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide
• Synonyms: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54191
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.070526026
• LogD (pH = 7.4): 1.6696455
• Log P: 2.8518767
• Molar Refractivity: 99.7127 cm^3
• Polarizability: 39.45019 Å^3
• Polar Surface Area: 48.13 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: 2.57
• LOG S: -3.77
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5