2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,7-dimethyl-1H-indole

• ChemBase ID: 715310
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-6-4-7-17-14-19(24(2)20(16)17)22(27)26-10-5-8-18(15-26)21-23-9-11-25(21)12-13-28-3/h4,6-7,9,11,14,18H,5,8,10,12-13,15H2,1-3H3
• InChIKey: AYNQHNLJGXOBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,7-dimethyl-1H-indole
• IUPAC Traditional name: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,7-dimethylindole
• Synonyms: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1,7-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9754013
• LogD (pH = 7.4): 2.606183
• Log P: 2.6340036
• Molar Refractivity: 110.8096 cm^3
• Polarizability: 42.918667 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.05
• LOG S: -2.87
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 5