methyl 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate

• ChemBase ID: 691868
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: n1c(C(=O)OC)cncc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COC(=O)c1cncc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-18(23)13-7-19-8-17(20-13)21-5-4-12(14(22)9-21)11-2-3-15-16(6-11)26-10-25-15/h2-3,6-8,12,14,22H,4-5,9-10H2,1H3/t12-,14+/m0/s1
• InChIKey: ZQFIBKLEQQJTKH-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate
• Synonyms: methyl 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.327202
• LogD (pH = 7.4): 1.3272024
• Log P: 1.3272024
• Molar Refractivity: 91.9766 cm^3
• Polarizability: 35.267544 Å^3
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.26
• LOG S: -2.88
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 4