N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 411726
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27N3O3/c28-24(21-13-19-5-1-2-6-20(19)26-21)25-14-18-4-3-9-27(16-18)15-17-7-8-22-23(12-17)30-11-10-29-22/h1-2,5-8,12-13,18,26H,3-4,9-11,14-16H2,(H,25,28)
• InChIKey: GNZQGDISSJVYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.37072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15995663
• LogD (pH = 7.4): 1.9336365
• Log P: 2.8328946
• Molar Refractivity: 116.7374 cm^3
• Polarizability: 45.965122 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: 3.84
• LOG S: -4.99
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 5