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

• ChemBase ID: 543320
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-23-13-18(22)19-10-14-5-4-8-21(11-14)12-16-9-15-6-2-3-7-17(15)20-16/h2-3,6-7,9,14,20H,4-5,8,10-13H2,1H3,(H,19,22)
• InChIKey: PFPUAGFVHLXRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6085273
• LogD (pH = 7.4): 0.13724917
• Log P: 1.291466
• Molar Refractivity: 91.5629 cm^3
• Polarizability: 36.65423 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.33
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6