2-(3-hydroxyphenyl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 832334
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N3O2/c1-14-5-2-9-18-20(14)23-21(22-18)16-7-4-10-24(13-16)19(26)12-15-6-3-8-17(25)11-15/h2-3,5-6,8-9,11,16,25H,4,7,10,12-13H2,1H3,(H,22,23)
• InChIKey: VZBPRPVPXJBSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9544108
• LogD (pH = 7.4): 3.2854493
• Log P: 3.2961922
• Molar Refractivity: 100.9967 cm^3
• Polarizability: 39.98625 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.73
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3