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

• ChemBase ID: 820428
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O3/c1-2-7-22-9-6-20-19(22)12-21-8-5-15(16(23)11-21)14-3-4-17-18(10-14)25-13-24-17/h3-4,6,9-10,15-16,23H,2,5,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: KNZZQXPPCFPMNI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-propyl-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): 0.4296072
• LogD (pH = 7.4): 1.7159328
• Log P: 1.8698182
• Molar Refractivity: 94.8888 cm^3
• Polarizability: 37.03374 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -2.35
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5