1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 859103
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C17H23N3O3/c1-12-18-14-4-2-3-5-15(14)20(12)9-7-17(23)19-8-6-13(11-21)16(22)10-19/h2-5,13,16,21-22H,6-11H2,1H3/t13-,16+/m1/s1
• InChIKey: GTXQELACYHSYDG-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9744817
• LogD (pH = 7.4): -0.31668496
• Log P: -0.2930362
• Molar Refractivity: 86.5105 cm^3
• Polarizability: 34.696594 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.87
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4