1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)azepan-2-one

• ChemBase ID: 335266
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)CN1C(=O)CCCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C21H30N2O3/c24-19-12-9-17(10-13-19)8-11-18-6-3-5-15-23(18)21(26)16-22-14-4-1-2-7-20(22)25/h9-10,12-13,18,24H,1-8,11,14-16H2
• InChIKey: BVBSRMVRKYTOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)azepan-2-one
• IUPAC Traditional name: 1-(2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)azepan-2-one
• Synonyms: 1-(2-{2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• Log P: 2.7158678
• Molar Refractivity: 101.8185 cm^3
• Polarizability: 39.515003 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.505603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.715825
• LogD (pH = 7.4): 2.7124953

供应商提供(Chembridge)

• Log P: 3.16
• LOG S: -3.93
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1