2-(4-methoxyphenyl)-N-({1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 406502
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H31N3O2/c1-27-17-21(23-7-3-4-8-24(23)27)18-28-13-5-6-20(16-28)15-26-25(29)14-19-9-11-22(30-2)12-10-19/h3-4,7-12,17,20H,5-6,13-16,18H2,1-2H3,(H,26,29)
• InChIKey: CFQDNYJQZZAFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.851563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11352986
• LogD (pH = 7.4): 1.5282495
• Log P: 3.445931
• Molar Refractivity: 121.3138 cm^3
• Polarizability: 48.022617 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -4.95
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6