1-{4-[2-(2-methoxyethyl)piperidin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 395658
• Molecular Formular: C17H32N2O2
• Molecular Mass: 296.44818
• Monoisotopic Mass: 296.24637827
• SMILES: N1(C2CCN(C(=O)CCC)CC2)C(CCOC)CCCC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCCCC1CCOC
• InChI: InChI=1S/C17H32N2O2/c1-3-6-17(20)18-12-8-16(9-13-18)19-11-5-4-7-15(19)10-14-21-2/h15-16H,3-14H2,1-2H3
• InChIKey: UYJDXNVHRUVTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2-methoxyethyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 1-{4-[2-(2-methoxyethyl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• Synonyms: 1'-butyryl-2-(2-methoxyethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9522128
• LogD (pH = 7.4): -1.0826381
• Log P: 1.5120919
• Molar Refractivity: 86.6594 cm^3
• Polarizability: 34.008545 Å^3
• Polar Surface Area: 32.78 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.36
• Polar Surface Area: 32.78 Å^2