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

• ChemBase ID: 656617
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1nccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-22-17-16(18-5-6-19-17)20-7-4-12(13(21)9-20)11-2-3-14-15(8-11)24-10-23-14/h2-3,5-6,8,12-13,21H,4,7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: ICQCNZCKLAGILX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454473
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5746108
• LogD (pH = 7.4): 1.5746608
• Log P: 1.5746614
• Molar Refractivity: 87.1 cm^3
• Polarizability: 33.324524 Å^3
• Polar Surface Area: 76.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -3.65
• Polar Surface Area: 76.94 Å^2
• Rotatable Bonds: 3