2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 592432
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(c([nH]cc(c1=O)C)CN1C(CCc2cc(O)ccc2)CCCC1)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H28N2O2/c1-15-13-22-20(16(2)21(15)25)14-23-11-4-3-7-18(23)10-9-17-6-5-8-19(24)12-17/h5-6,8,12-13,18,24H,3-4,7,9-11,14H2,1-2H3,(H,22,25)
• InChIKey: DUOYQZHVNLTKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.117045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0144696
• LogD (pH = 7.4): 2.7368274
• Log P: 3.8052197
• Molar Refractivity: 103.1819 cm^3
• Polarizability: 39.283028 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -3.2
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5