1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase ID: 404956
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CC1=CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O/c1-22(16-19-11-6-3-7-12-19)20-13-8-14-23(17-20)21(24)15-18-9-4-2-5-10-18/h3,6-7,9,11-12,20H,2,4-5,8,10,13-17H2,1H3
• InChIKey: BNOQMCZNDKFXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethanone
• Synonyms: N-benzyl-1-(1-cyclohexen-1-ylacetyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4675859
• LogD (pH = 7.4): 2.1597319
• Log P: 3.5222702
• Molar Refractivity: 100.7295 cm^3
• Polarizability: 39.016773 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.28
• LOG S: -3.11
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5