2-(cyclohex-1-en-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 688536
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H30N2O/c24-21(16-19-10-5-2-6-11-19)22-20-12-7-14-23(17-20)15-13-18-8-3-1-4-9-18/h1,3-4,8-10,20H,2,5-7,11-17H2,(H,22,24)
• InChIKey: FFWHCDRJURXMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(1-cyclohexen-1-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.026821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71226174
• LogD (pH = 7.4): 2.4635842
• Log P: 3.5872552
• Molar Refractivity: 100.5878 cm^3
• Polarizability: 38.94023 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -4.34
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6