3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-methoxybenzamide

• ChemBase ID: 342825
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCC(O)(CC=C)CC=C)ccc2OC)CC1
• Canonical SMILES: C=CCC(CNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC)(CC=C)O
• InChI: InChI=1S/C23H32N2O5/c1-5-11-23(28,12-6-2)16-24-22(27)18-7-8-20(29-4)21(15-18)30-19-9-13-25(14-10-19)17(3)26/h5-8,15,19,28H,1-2,9-14,16H2,3-4H3,(H,24,27)
• InChIKey: JWMOLKHFVXGLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-methoxybenzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-methoxybenzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(2-allyl-2-hydroxy-4-penten-1-yl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3191756
• LogD (pH = 7.4): 1.3191758
• Log P: 1.319176
• Molar Refractivity: 116.3693 cm^3
• Polarizability: 44.60901 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -4.02
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 9