3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 431674
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O3S/c1-12-7-9-27-18(12)14-6-8-22(10-16(14)24)17(25)11-23-19(26)13-4-2-3-5-15(13)20-21-23/h2-5,7,9,14,16,24H,6,8,10-11H2,1H3/t14-,16-/m1/s1
• InChIKey: CSVZQISWOZUUTP-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3-benzotriazin-4-one
• Synonyms: 3-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}-1,2,3-benzotriazin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.333471
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8315952
• LogD (pH = 7.4): 2.8315952
• Log P: 2.8315952
• Molar Refractivity: 105.8344 cm^3
• Polarizability: 38.167862 Å^3
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.94
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3