(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol

• ChemBase ID: 758558
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(n(cnc1)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cncn1C
• InChI: InChI=1S/C17H21N3O3/c1-19-10-18-7-13(19)8-20-5-4-14(15(21)9-20)12-2-3-16-17(6-12)23-11-22-16/h2-3,6-7,10,14-15,21H,4-5,8-9,11H2,1H3/t14-,15+/m0/s1
• InChIKey: GNJLUSNHGVIUBC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -0.55
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.2357917
• LogD (pH = 7.4): 0.30640152
• Log P: 0.83732253
• Molar Refractivity: 86.1667 cm^3
• Polarizability: 33.356857 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.470612
• H Acceptors: 5