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

• ChemBase ID: 348471
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-16-6-4-9-19(12-16)26-15-17-7-5-11-24(14-17)22(25)21-13-18-8-2-3-10-20(18)23-21/h2-4,6,8-10,12-13,17,23H,5,7,11,14-15H2,1H3
• InChIKey: ZYRHLJIJHJDXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9577913
• LogD (pH = 7.4): 3.957787
• Log P: 3.9577913
• Molar Refractivity: 103.6384 cm^3
• Polarizability: 40.758194 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: 2.98
• LOG S: -4.29
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4