2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide

• ChemBase ID: 479742
• Molecular Formular: C23H31ClN2O4
• Molecular Mass: 434.95624
• Monoisotopic Mass: 434.19723516
• SMILES: c1(C(=O)NC(C(O)(CC=C)CC=C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: C=CCC(C(NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)C)(CC=C)O
• InChI: InChI=1S/C23H31ClN2O4/c1-5-11-23(29,12-6-2)16(3)25-22(28)20-15-18(24)7-8-21(20)30-19-9-13-26(14-10-19)17(4)27/h5-8,15-16,19,29H,1-2,9-14H2,3-4H3,(H,25,28)
• InChIKey: UGQQOIIYAPMAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-5-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4974668
• LogD (pH = 7.4): 2.4974666
• Log P: 2.4974668
• Molar Refractivity: 119.1297 cm^3
• Polarizability: 45.80154 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -4.75
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9