3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

• ChemBase ID: 557364
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: n1(cc(c2c1cccc2)CNCC1(N(CC)C)CCCCC1)CCC(=O)N
• Canonical SMILES: CCN(C1(CNCc2cn(c3c2cccc3)CCC(=O)N)CCCCC1)C
• InChI: InChI=1S/C22H34N4O/c1-3-25(2)22(12-7-4-8-13-22)17-24-15-18-16-26(14-11-21(23)27)20-10-6-5-9-19(18)20/h5-6,9-10,16,24H,3-4,7-8,11-15,17H2,1-2H3,(H2,23,27)
• InChIKey: AXKCDMRLSSTFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}-1H-indol-1-yl)propanamide
• IUPAC Traditional name: 3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}indol-1-yl)propanamide
• Synonyms: 3-(3-{[({1-[ethyl(methyl)amino]cyclohexyl}methyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2547712
• LogD (pH = 7.4): 0.12332714
• Log P: 2.8605778
• Molar Refractivity: 111.5669 cm^3
• Polarizability: 44.89555 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.8
• LOG S: -5.14
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 9