N-{2-[(3S,4S)-4-{[(dimethylcarbamoyl)amino]methyl}-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase ID: 726604
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1(C(=O)CNC(=O)c2ccccc2)C[C@H]([C@H](CNC(=O)N(C)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N(C)C)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C18H26N4O4/c1-21(2)18(26)20-10-14-8-9-22(12-15(14)23)16(24)11-19-17(25)13-6-4-3-5-7-13/h3-7,14-15,23H,8-12H2,1-2H3,(H,19,25)(H,20,26)/t14-,15+/m0/s1
• InChIKey: SGSDLSUWCVSKNR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3S,4S)-4-{[(dimethylcarbamoyl)amino]methyl}-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC Traditional name: N-{2-[(3S,4S)-4-{[(dimethylcarbamoyl)amino]methyl}-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide
• Synonyms: N-{2-[(3S*,4S*)-4-({[(dimethylamino)carbonyl]amino}methyl)-3-hydroxypiperidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.79
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: -0.42

JChem

• Molar Refractivity: 97.1097 cm^3
• Polarizability: 36.925148 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.302574
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2629603
• LogD (pH = 7.4): -1.2629602
• Log P: -1.2629601