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

• ChemBase ID: 837746
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(c[nH]c1)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O3/c20-14-8-19(7-12-6-17-9-18-12)4-3-13(14)11-1-2-15-16(5-11)22-10-21-15/h1-2,5-6,9,13-14,20H,3-4,7-8,10H2,(H,17,18)/t13-,14+/m0/s1
• InChIKey: OQMBDIPXXXVHLZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93255144
• LogD (pH = 7.4): 0.49110022
• Log P: 0.7751172
• Molar Refractivity: 80.8703 cm^3
• Polarizability: 31.599373 Å^3
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -0.49
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 3