6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 744149
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O4/c1-22(2)20(25)14-4-6-19(21-10-14)23-8-7-15(16(24)11-23)13-3-5-17-18(9-13)27-12-26-17/h3-6,9-10,15-16,24H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: SLIBAUXFWMLBNM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5702252
• LogD (pH = 7.4): 1.6523771
• Log P: 1.65354
• Molar Refractivity: 101.352 cm^3
• Polarizability: 38.19358 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 3