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

• ChemBase ID: 439243
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N1(c2nccnc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cnccn1
• InChI: InChI=1S/C16H17N3O3/c20-13-9-19(16-8-17-4-5-18-16)6-3-12(13)11-1-2-14-15(7-11)22-10-21-14/h1-2,4-5,7-8,12-13,20H,3,6,9-10H2/t12-,13+/m0/s1
• InChIKey: NIJFNMJEBIJCBQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.47
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 1.27

JChem

• Molar Refractivity: 80.3233 cm^3
• Polarizability: 30.77715 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.454604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1377676
• LogD (pH = 7.4): 1.1378738
• Log P: 1.1378752