5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 495984
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-16-5-2-3-7-21(16)26-15-17-6-4-12-24(14-17)22(25)19-8-9-20-18(13-19)10-11-23-20/h2-3,5,7-11,13,17,23H,4,6,12,14-15H2,1H3
• InChIKey: QRYIBEPNASXKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-[3-(2-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 5-({3-[(2-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0377903
• LogD (pH = 7.4): 4.0377903
• Log P: 4.0377903
• Molar Refractivity: 103.7609 cm^3
• Polarizability: 40.75157 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -4.6
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4