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

• ChemBase ID: 534573
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc3c(OCO3)cc2)CC1)O)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c23-16-11-22(10-13-3-4-17-18(8-13)26-12-25-17)7-5-15(16)21-19(24)14-2-1-6-20-9-14/h1-4,6,8-9,15-16,23H,5,7,10-12H2,(H,21,24)/t15-,16-/m1/s1
• InChIKey: WDCGZAVXCRIHKE-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3578209
• LogD (pH = 7.4): 0.22708455
• Log P: 0.51410776
• Molar Refractivity: 94.8039 cm^3
• Polarizability: 36.810688 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.49
• LOG S: -2.21
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 4