N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 856842
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cc([nH]c2)C#N)CC1)O)c1ncccc1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H19N5O2/c18-8-13-7-12(9-20-13)10-22-6-4-14(16(23)11-22)21-17(24)15-3-1-2-5-19-15/h1-3,5,7,9,14,16,20,23H,4,6,10-11H2,(H,21,24)/t14-,16-/m1/s1
• InChIKey: JTKNUCDPKRLRLS-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(5-cyano-1H-pyrrol-3-yl)methyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424554
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7628245
• LogD (pH = 7.4): -0.16861647
• Log P: 0.13270606
• Molar Refractivity: 89.0229 cm^3
• Polarizability: 33.887188 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.68
• LOG S: -2.57
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4