2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxybenzamide

• ChemBase ID: 669334
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCC1=CCCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H32N2O4/c1-17(26)25-14-11-19(12-15-25)29-22-9-8-20(28-2)16-21(22)23(27)24-13-10-18-6-4-3-5-7-18/h6,8-9,16,19H,3-5,7,10-15H2,1-2H3,(H,24,27)
• InChIKey: OWLMEQHSPQLTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxybenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(1-cyclohexen-1-yl)ethyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0612388
• LogD (pH = 7.4): 2.0612388
• Log P: 2.0612388
• Molar Refractivity: 113.9548 cm^3
• Polarizability: 43.49414 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -4.88
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6