methyl 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 549907
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CCC(CC1)(O)CO
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C16H21N3O4/c1-18-13-4-3-11(14(21)23-2)9-12(13)17-15(18)19-7-5-16(22,10-20)6-8-19/h3-4,9,20,22H,5-8,10H2,1-2H3
• InChIKey: YPBWFYXMHLQLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1-methyl-1H-benzimidazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7534025
• LogD (pH = 7.4): 0.82960564
• Log P: 0.8306772
• Molar Refractivity: 85.6986 cm^3
• Polarizability: 33.538086 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.48
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 4