6-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 847086
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H24N2O3/c1-26-19-5-2-6-20(13-19)27-15-16-4-3-11-24(14-16)22(25)18-8-7-17-9-10-23-21(17)12-18/h2,5-10,12-13,16,23H,3-4,11,14-15H2,1H3
• InChIKey: LXQHFFXWBLHQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 6-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 6-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3666975
• LogD (pH = 7.4): 3.3666975
• Log P: 3.3666975
• Molar Refractivity: 105.1829 cm^3
• Polarizability: 41.484406 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.15
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5