N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 591792
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-18-15-21(31-3)11-12-23(18)28-26(30)13-10-20-7-6-14-29(16-20)17-25-19(2)22-8-4-5-9-24(22)27-25/h4-5,8-9,11-12,15,20,27H,6-7,10,13-14,16-17H2,1-3H3,(H,28,30)
• InChIKey: FPSRKKLGYXAUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8491604
• LogD (pH = 7.4): 3.4676945
• Log P: 5.0211134
• Molar Refractivity: 127.8686 cm^3
• Polarizability: 49.782913 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.52
• LOG S: -5.89
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6