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

• ChemBase ID: 583888
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C22H28N4O/c1-15-7-8-16(2)20-19(15)17(3)21(24-20)22(27)26-11-5-4-6-18(26)9-12-25-13-10-23-14-25/h7-8,10,13-14,18,24H,4-6,9,11-12H2,1-3H3
• InChIKey: ZKQRPFGVLRKVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.174458
• LogD (pH = 7.4): 3.6386304
• Log P: 3.7072854
• Molar Refractivity: 109.6355 cm^3
• Polarizability: 42.24845 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4