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

• ChemBase ID: 723285
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H23N3O3S/c23-17-13-22(18(24)8-3-5-14-6-4-12-26-14)11-9-15(17)21-19(25)16-7-1-2-10-20-16/h1-2,4,6-7,10,12,15,17,23H,3,5,8-9,11,13H2,(H,21,25)/t15-,17-/m1/s1
• InChIKey: OKXNRAQURCSIAW-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[4-(2-thienyl)butanoyl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4154872
• LogD (pH = 7.4): 1.4155041
• Log P: 1.4155043
• Molar Refractivity: 99.2914 cm^3
• Polarizability: 38.22966 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.77
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6