N-[(3R,4R)-1-[(cyclohexylcarbamoyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 317309
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC(=O)NC2CCCCC2)CC1)O)c1ncccc1
• Canonical SMILES: O=C(NC1CCCCC1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-17-12-23(13-18(25)21-14-6-2-1-3-7-14)11-9-15(17)22-19(26)16-8-4-5-10-20-16/h4-5,8,10,14-15,17,24H,1-3,6-7,9,11-13H2,(H,21,25)(H,22,26)/t15-,17-/m1/s1
• InChIKey: FBDNUBLGGKEBLG-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(cyclohexylcarbamoyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(cyclohexylcarbamoyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[2-(cyclohexylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040783
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9016301
• LogD (pH = 7.4): 0.17989972
• Log P: 0.24623881
• Molar Refractivity: 97.8701 cm^3
• Polarizability: 38.12964 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.54
• LOG S: -2.29
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 5