N-[(3R,4R)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 717066
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H23N3O4/c24-16-6-3-14(4-7-16)5-8-19(26)23-11-9-17(18(25)13-23)22-20(27)15-2-1-10-21-12-15/h1-4,6-7,10,12,17-18,24-25H,5,8-9,11,13H2,(H,22,27)/t17-,18-/m1/s1
• InChIKey: YDMVFNLSUOCOPU-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 0.39
• LOG S: -1.65
• Polar Surface Area: 102.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.505239
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36352015
• LogD (pH = 7.4): 0.36519903
• Log P: 0.3686387
• Molar Refractivity: 99.9994 cm^3
• Polarizability: 38.321716 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 5