2-(2-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 698263
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3c(O)cccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C23H33N3O3/c27-21-8-2-1-6-18(21)16-22(28)24-14-9-20(10-15-24)26-13-5-7-19(17-26)23(29)25-11-3-4-12-25/h1-2,6,8,19-20,27H,3-5,7,9-17H2
• InChIKey: WLMOFAWSFWQIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-{2-oxo-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.079487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.12587
• LogD (pH = 7.4): -0.8183592
• Log P: 0.47620368
• Molar Refractivity: 113.7977 cm^3
• Polarizability: 43.995987 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.05
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4