1-{4-[methyl(propyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 546353
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: N1(C(=O)C)CCC(CC1)N(CCC)C
• Canonical SMILES: CCCN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C11H22N2O/c1-4-7-12(3)11-5-8-13(9-6-11)10(2)14/h11H,4-9H2,1-3H3
• InChIKey: MHKSOJHDDUCKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[methyl(propyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[methyl(propyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-N-methyl-N-propyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1519725
• LogD (pH = 7.4): -2.4047053
• Log P: 0.3232003
• Molar Refractivity: 58.983 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: -0.27
• LOG S: -1.73
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3