N-[(3R,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 735577
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: N1(C(=O)CNC(=O)N(C)C)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H23N5O4/c1-20(2)16(25)18-9-14(23)21-7-5-12(13(22)10-21)19-15(24)11-4-3-6-17-8-11/h3-4,6,8,12-13,22H,5,7,9-10H2,1-2H3,(H,18,25)(H,19,24)/t12-,13-/m1/s1
• InChIKey: DAQGSEDYCIBUOK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-{2-[(dimethylcarbamoyl)amino]acetyl}-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-((3R*,4R*)-1-{N-[(dimethylamino)carbonyl]glycyl}-3-hydroxypiperidin-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656659
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.603257
• LogD (pH = 7.4): -2.5982456
• Log P: -2.598181
• Molar Refractivity: 89.9692 cm^3
• Polarizability: 34.24298 Å^3
• Polar Surface Area: 114.87 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: -1.38
• LOG S: -1.88
• Polar Surface Area: 114.87 Å^2
• Rotatable Bonds: 4