(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-ol

• ChemBase ID: 514906
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H25N3O3/c1-12-11-21(8-6-18(12,23)7-9-24-3)17(22)14-4-5-15-16(10-14)20-13(2)19-15/h4-5,10,12,23H,6-9,11H2,1-3H3,(H,19,20)/t12-,18-/m1/s1
• InChIKey: DQAFZKGNTALANR-KZULUSFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1325897
• LogD (pH = 7.4): 0.40954033
• Log P: 0.41469726
• Molar Refractivity: 92.2202 cm^3
• Polarizability: 36.396133 Å^3
• Polar Surface Area: 78.45 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: -0.16
• LOG S: -2.79
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4