(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-3-ol

• ChemBase ID: 326563
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(=O)c2nc3ncccc3cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C21H19N3O4/c25-17-11-24(21(26)16-5-3-13-2-1-8-22-20(13)23-16)9-7-15(17)14-4-6-18-19(10-14)28-12-27-18/h1-6,8,10,15,17,25H,7,9,11-12H2/t15-,17+/m0/s1
• InChIKey: ZOPLXSJENUUNCI-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,8-naphthyridine-2-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,8-naphthyridin-2-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.83
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 1.03

JChem

• Molar Refractivity: 101.732 cm^3
• Polarizability: 39.382496 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.467654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.819546
• LogD (pH = 7.4): 1.8195481
• Log P: 1.8195481