N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 394307
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C23H25N3O3/c27-23(20-11-17-6-1-2-8-19(17)25-20)24-12-16-5-4-10-26(13-16)14-18-7-3-9-21-22(18)29-15-28-21/h1-3,6-9,11,16,25H,4-5,10,12-15H2,(H,24,27)
• InChIKey: ILNNXSXUTMZZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40908155
• LogD (pH = 7.4): 2.1794546
• Log P: 2.9429955
• Molar Refractivity: 111.5469 cm^3
• Polarizability: 44.118713 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -4.5
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5