3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole

• ChemBase ID: 644418
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H31N3O/c1-15-4-5-21-20(10-15)18(11-22-21)14-23-8-6-19(7-9-23)24-12-16(2)25-17(3)13-24/h4-5,10-11,16-17,19,22H,6-9,12-14H2,1-3H3/t16-,17+
• InChIKey: NBQCKYVBFSGURM-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole
• IUPAC Traditional name: 3-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole
• Synonyms: 3-({4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-5-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.234772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4880086
• LogD (pH = 7.4): 0.9953394
• Log P: 3.1682818
• Molar Refractivity: 104.0916 cm^3
• Polarizability: 41.7419 Å^3
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.29
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 3