2-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,7-dimethyl-1H-indole

• ChemBase ID: 759323
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O/c1-15-5-3-7-17-11-18(22(2)19(15)17)20(25)24-9-4-6-16(13-24)12-23-10-8-21-14-23/h3,5,7-8,10-11,14,16H,4,6,9,12-13H2,1-2H3
• InChIKey: QCADCBMRKKUULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9117554
• LogD (pH = 7.4): 2.3759668
• Log P: 2.4443448
• Molar Refractivity: 99.9234 cm^3
• Polarizability: 38.63499 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.15
• LOG S: -2.63
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3