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

• ChemBase ID: 577213
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-2-21-8-6-19-18(21)11-20-7-5-14(15(22)10-20)13-3-4-16-17(9-13)24-12-23-16/h3-4,6,8-9,14-15,22H,2,5,7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RBGKJVILXJADNH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14514151
• LogD (pH = 7.4): 1.1762019
• Log P: 1.3472959
• Molar Refractivity: 90.3648 cm^3
• Polarizability: 35.19521 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -1.88
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4