1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 331543
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C24H27N3O3/c1-16-11-20-12-17(7-9-21(20)26-16)13-25-24(29)19-8-10-23(28)27(15-19)14-18-5-3-4-6-22(18)30-2/h3-7,9,11-12,19,26H,8,10,13-15H2,1-2H3,(H,25,29)
• InChIKey: VUSIQQQFDRDRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.501398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.473619
• LogD (pH = 7.4): 2.4736192
• Log P: 2.4736192
• Molar Refractivity: 116.485 cm^3
• Polarizability: 45.822735 Å^3
• Polar Surface Area: 74.43 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: 2.84
• LOG S: -4.94
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5