5-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide

• ChemBase ID: 852234
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC1(O)CNCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C17H26N4O4/c1-21(2)15(22)13-9-12(5-6-14(13)25-3)20-16(23)19-11-17(24)7-4-8-18-10-17/h5-6,9,18,24H,4,7-8,10-11H2,1-3H3,(H2,19,20,23)
• InChIKey: FLCGWSPCNJOUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• IUPAC Traditional name: 5-({[(3-hydroxypiperidin-3-yl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• Synonyms: 5-[({[(3-hydroxypiperidin-3-yl)methyl]amino}carbonyl)amino]-2-methoxy-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608632
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.6118011
• LogD (pH = 7.4): -2.6069212
• Log P: -0.4237643
• Molar Refractivity: 95.9469 cm^3
• Polarizability: 36.05207 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.94
• LOG S: -2.26
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5