1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 751283
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCCC(C1)C(=O)N)O)OC
• InChI: InChI=1S/C21H26N2O4/c1-26-17-6-8-20(27-2)18(11-17)14-5-7-19(24)16(10-14)13-23-9-3-4-15(12-23)21(22)25/h5-8,10-11,15,24H,3-4,9,12-13H2,1-2H3,(H2,22,25)
• InChIKey: YDSBHNYKEUXATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[(4-hydroxy-2',5'-dimethoxy-3-biphenylyl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.027036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.93701524
• LogD (pH = 7.4): 0.44952407
• Log P: 1.0868627
• Molar Refractivity: 104.6943 cm^3
• Polarizability: 41.806942 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -1.79
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 4