N'-(3-chloro-4-methylphenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanediamide

• ChemBase ID: 753823
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: C(=O)(CC(=O)NCCN1C(CO)CCCC1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H26ClN3O3/c1-13-5-6-14(10-16(13)19)21-18(25)11-17(24)20-7-9-22-8-3-2-4-15(22)12-23/h5-6,10,15,23H,2-4,7-9,11-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: RIFAFMJOHUEKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-chloro-4-methylphenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanediamide
• IUPAC Traditional name: N'-(3-chloro-4-methylphenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanediamide
• Synonyms: N-(3-chloro-4-methylphenyl)-N'-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151795
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8426102
• LogD (pH = 7.4): 0.9290892
• Log P: 1.8760599
• Molar Refractivity: 99.9536 cm^3
• Polarizability: 38.07182 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.91
• LOG S: -4.37
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7