2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 785761
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O4/c19-18(23)12-3-5-20-17(8-12)21-6-4-13(14(22)9-21)11-1-2-15-16(7-11)25-10-24-15/h1-3,5,7-8,13-14,22H,4,6,9-10H2,(H2,19,23)/t13-,14+/m0/s1
• InChIKey: PFFIUWMGMDOXEZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756354
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1423435
• LogD (pH = 7.4): 1.2053185
• Log P: 1.2061878
• Molar Refractivity: 91.5586 cm^3
• Polarizability: 34.526684 Å^3
• Polar Surface Area: 97.91 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: 0.94
• LOG S: -2.49
• Polar Surface Area: 97.91 Å^2
• Rotatable Bonds: 3