N-[(3-chlorophenyl)methyl]-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propanamide

• ChemBase ID: 478186
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: C(=O)(CCN1CC(CO)(CCC1)CC)NCc1cc(Cl)ccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-2-18(14-22)8-4-9-21(13-18)10-7-17(23)20-12-15-5-3-6-16(19)11-15/h3,5-6,11,22H,2,4,7-10,12-14H2,1H3,(H,20,23)
• InChIKey: IDVUPUPNYVDPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785574
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93191177
• LogD (pH = 7.4): 0.46841282
• Log P: 2.4075541
• Molar Refractivity: 94.2958 cm^3
• Polarizability: 36.9129 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.9
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7