N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 777239
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C17H19N3O3S/c21-15-10-20(16(22)8-12-4-7-24-11-12)6-3-14(15)19-17(23)13-2-1-5-18-9-13/h1-2,4-5,7,9,11,14-15,21H,3,6,8,10H2,(H,19,23)/t14-,15-/m1/s1
• InChIKey: FHSWZOIBVVOOMA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxy-1-(3-thienylacetyl)piperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0030014983
• LogD (pH = 7.4): 0.0080127595
• Log P: 0.008077306
• Molar Refractivity: 90.5233 cm^3
• Polarizability: 34.557926 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.28
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4