2-(2-chloro-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 737775
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H25ClN2O3/c1-2-6-18(13-22)7-3-8-21(12-18)10-14-4-5-16(15(19)9-14)24-11-17(20)23/h2,4-5,9,22H,1,3,6-8,10-13H2,(H2,20,23)
• InChIKey: UAYILQCQUAXTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(2-chloro-4-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(4-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-chlorophenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48322123
• LogD (pH = 7.4): 1.2737701
• Log P: 1.9297746
• Molar Refractivity: 95.808 cm^3
• Polarizability: 37.37959 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.35
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 8