1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one

• ChemBase ID: 531792
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)17-19-13-6-4-5-7-14(13)21(17)11-16(23)20-9-8-18(3,24)15(22)10-20/h4-7,12,15,22,24H,8-11H2,1-3H3/t15-,18+/m0/s1
• InChIKey: BHKIQXDUVLRMNS-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(2-isopropyl-1,3-benzodiazol-1-yl)ethanone
• Synonyms: (3S*,4R*)-1-[(2-isopropyl-1H-benzimidazol-1-yl)acetyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Polarizability: 36.53651 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.466471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3966826
• LogD (pH = 7.4): 0.8647073
• Log P: 0.8765013
• Molar Refractivity: 90.6671 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.18