3-(3-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 747470
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)CCc2cc(O)ccc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-19-8-5-6-17(16-19)9-10-20(24)22-14-2-1-7-18(22)11-15-21-12-3-4-13-21/h5-6,8,16,18,23H,1-4,7,9-15H2
• InChIKey: ZLNXVSCQLDVZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 3-{3-oxo-3-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5657061
• LogD (pH = 7.4): 0.8022299
• Log P: 2.1255376
• Molar Refractivity: 97.8008 cm^3
• Polarizability: 37.99343 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.6
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6