1-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 679997
• Molecular Formular: C20H27ClN2O4
• Molecular Mass: 394.89238
• Monoisotopic Mass: 394.16593503
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c1-27-14-18(24)23-10-2-3-15(13-23)19(25)22-11-8-20(26,9-12-22)16-4-6-17(21)7-5-16/h4-7,15,26H,2-3,8-14H2,1H3
• InChIKey: PJKSJJVQPQNYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 4-(4-chlorophenyl)-1-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68271536
• LogD (pH = 7.4): 0.68271583
• Log P: 0.682716
• Molar Refractivity: 103.5875 cm^3
• Polarizability: 40.29316 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.34
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4