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

• ChemBase ID: 459064
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H27N5O/c1-13-7-8-14(2)20-19(13)17(15(3)23-20)10-18(27)26-9-5-6-16(11-26)21-24-22-12-25(21)4/h7-8,12,16,23H,5-6,9-11H2,1-4H3
• InChIKey: OJVGRGVHFRGOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.964773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2698405
• LogD (pH = 7.4): 2.2699964
• Log P: 2.2699986
• Molar Refractivity: 109.4504 cm^3
• Polarizability: 41.48017 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3