1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase ID: 703345
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c1-3-24-14-11-23-22(24)19-8-6-12-25(16-19)21(27)10-13-26-17(2)15-18-7-4-5-9-20(18)26/h4-5,7,9,11,14-15,19H,3,6,8,10,12-13,16H2,1-2H3
• InChIKey: QSQNOEWULLDMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• Synonyms: 1-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1925182
• LogD (pH = 7.4): 2.8322875
• Log P: 2.861339
• Molar Refractivity: 108.2735 cm^3
• Polarizability: 42.53523 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -4.75
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5