1-[(4-chlorophenyl)methyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 679357
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CO)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-17-4-1-14(2-5-17)11-22-12-16(3-6-18(22)24)19(25)21-9-7-15(13-23)8-10-21/h1-2,4-5,15-16,23H,3,6-13H2
• InChIKey: DFAXRXWXPVGEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(4-chlorobenzyl)-5-{[4-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2148744
• LogD (pH = 7.4): 1.2148751
• Log P: 1.2148751
• Molar Refractivity: 97.4168 cm^3
• Polarizability: 37.73954 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.6
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4