N-[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 388200
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O5/c23-14-9-22(18(25)11-1-2-15-16(7-11)27-10-26-15)6-3-12(14)21-17(24)13-8-19-4-5-20-13/h1-2,4-5,7-8,12,14,23H,3,6,9-10H2,(H,21,24)/t12-,14-/m1/s1
• InChIKey: MANRKFLFVIGUBQ-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500278
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.96111906
• LogD (pH = 7.4): -0.961119
• Log P: -0.96111864
• Molar Refractivity: 92.6041 cm^3
• Polarizability: 35.502186 Å^3
• Polar Surface Area: 113.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.57
• LOG S: -1.87
• Polar Surface Area: 113.88 Å^2
• Rotatable Bonds: 3