2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase ID: 586753
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H28N4O/c1-5-25-13-10-23-21(25)17-8-11-26(12-9-17)22(27)20-16(4)18-14(2)6-7-15(3)19(18)24-20/h6-7,10,13,17,24H,5,8-9,11-12H2,1-4H3
• InChIKey: QAERYNGSGZHBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• Synonyms: 2-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3,4,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0025399
• LogD (pH = 7.4): 3.6542454
• Log P: 3.6850464
• Molar Refractivity: 109.8544 cm^3
• Polarizability: 42.1651 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -3.61
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3