1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 478493
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H26N4O/c1-13-6-7-14(2)20-19(13)17(15(3)24-20)11-18(26)25-10-4-5-16(12-25)21-22-8-9-23-21/h6-9,16,24H,4-5,10-12H2,1-3H3,(H,22,23)
• InChIKey: SAVSGGNWDSBRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: 3-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.250753
• LogD (pH = 7.4): 2.9640474
• Log P: 3.006774
• Molar Refractivity: 104.3375 cm^3
• Polarizability: 40.612354 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.69
• LOG S: -4.05
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3