3,5-dimethyl-2-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 379779
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-6-7-20-19(15-16)17(2)21(23-20)22(26)25-9-4-3-5-18(25)8-10-24-11-13-27-14-12-24/h6-7,15,18,23H,3-5,8-14H2,1-2H3
• InChIKey: WXGKFPRSMCYMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-{2-[2-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 3,5-dimethyl-2-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.8899918
• Log P: 3.0870812
• Molar Refractivity: 109.7474 cm^3
• Polarizability: 42.929005 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.743109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4245129

供应商提供(Chembridge)

• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1