N-[(3R,4R)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 474155
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: N#Cc1cc(cn1C)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H21N5O2/c1-22-10-13(8-15(22)9-19)11-23-7-4-16(17(24)12-23)21-18(25)14-2-5-20-6-3-14/h2-3,5-6,8,10,16-17,24H,4,7,11-12H2,1H3,(H,21,25)/t16-,17-/m1/s1
• InChIKey: UBGAGMAIBDVJJC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(5-cyano-1-methylpyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9909812
• LogD (pH = 7.4): -0.3648665
• Log P: -0.029468197
• Molar Refractivity: 94.2916 cm^3
• Polarizability: 35.6389 Å^3
• Polar Surface Area: 94.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.22
• LOG S: -2.21
• Polar Surface Area: 94.18 Å^2
• Rotatable Bonds: 4