5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 723805
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C2CCN(C(=O)c3cc4c([nH]cc4)cc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H27N3O2/c1-14-12-23(13-15(2)25-14)18-6-9-22(10-7-18)20(24)17-3-4-19-16(11-17)5-8-21-19/h3-5,8,11,14-15,18,21H,6-7,9-10,12-13H2,1-2H3/t14-,15+
• InChIKey: NPIYABCDVWCWAC-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 5-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4491532
• LogD (pH = 7.4): 1.3142339
• Log P: 2.011456
• Molar Refractivity: 99.3795 cm^3
• Polarizability: 39.391075 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.79
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2