N-[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 788948
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H23N3O3S/c1-3-13-12(2)26-11-14(13)19(25)22-9-7-15(17(23)10-22)21-18(24)16-6-4-5-8-20-16/h4-6,8,11,15,17,23H,3,7,9-10H2,1-2H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: QNRVPFTXVGINME-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.017596
• LogD (pH = 7.4): 2.0176127
• Log P: 2.0176132
• Molar Refractivity: 100.7984 cm^3
• Polarizability: 37.872643 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: 0.96
• LOG S: -2.74
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4