1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 628440
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)13-17-20-21-19(23(17)3)15-7-5-9-24(12-15)18(26)11-14-6-4-8-16(25)10-14/h4,6,8,10,15,25H,5,7,9,11-13H2,1-3H3
• InChIKey: YEJKPWQIDAIROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38185477
• LogD (pH = 7.4): 0.6007245
• Log P: 0.65583026
• Molar Refractivity: 102.9824 cm^3
• Polarizability: 38.64489 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.78
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5