N-[(3R,4R)-3-hydroxy-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 416441
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)n(ccc1)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(2)23-10-5-7-16(23)19(26)22-11-8-14(17(24)12-22)21-18(25)15-6-3-4-9-20-15/h3-7,9-10,13-14,17,24H,8,11-12H2,1-2H3,(H,21,25)/t14-,17-/m1/s1
• InChIKey: JLKJDCHPCQSYEK-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-(1-isopropylpyrrole-2-carbonyl)piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6302474
• LogD (pH = 7.4): 0.6302643
• Log P: 0.6302646
• Molar Refractivity: 97.6945 cm^3
• Polarizability: 36.982296 Å^3
• Polar Surface Area: 87.46 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: -1.11
• LOG S: -2.16
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4