1-{4-[4-(4-benzylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 459466
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: C(=O)(N1CCC(Cc2ccccc2)CC1)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H34N2O4/c1-32-20-26(30)28-17-13-25(14-18-28)33-24-9-7-23(8-10-24)27(31)29-15-11-22(12-16-29)19-21-5-3-2-4-6-21/h2-10,22,25H,11-20H2,1H3
• InChIKey: MUTZJVMKARADOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(4-benzylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[4-(4-benzylpiperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 4-benzyl-1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9089036
• LogD (pH = 7.4): 2.9089038
• Log P: 2.9089038
• Molar Refractivity: 128.9553 cm^3
• Polarizability: 49.57855 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.41
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6