(3R,4R)-3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol

• ChemBase ID: 544883
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)[C@@H]2CN(CC[C@H]2O)C)CC1
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2)O
• InChI: InChI=1S/C18H24N4O3/c1-20-7-6-15(23)13(12-20)17(24)21-8-10-22(11-9-21)18-19-14-4-2-3-5-16(14)25-18/h2-5,13,15,23H,6-12H2,1H3/t13-,15-/m1/s1
• InChIKey: MFGLIRQANILFQH-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-3-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]carbonyl}-1-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.650104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3955288
• LogD (pH = 7.4): -0.65488815
• Log P: 0.5251014
• Molar Refractivity: 93.9905 cm^3
• Polarizability: 37.116795 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.53
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2