N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 850858
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: c1(C(=O)NCC(O)(CC=C)CC=C)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCC(CC=C)(CC=C)O
• InChI: InChI=1S/C23H32N2O5/c1-4-12-23(28,13-5-2)17-24-22(27)19-8-6-7-9-20(19)30-18-10-14-25(15-11-18)21(26)16-29-3/h4-9,18,28H,1-2,10-17H2,3H3,(H,24,27)
• InChIKey: OOYHSEYKFIDWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3027256
• LogD (pH = 7.4): 1.3027256
• Log P: 1.3027257
• Molar Refractivity: 116.3595 cm^3
• Polarizability: 44.62602 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -3.63
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 10