3-(azocan-1-ylmethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 857832
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCCCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCCCCCC1
• InChI: InChI=1S/C22H34N2O4/c1-27-19-11-8-10-18(20(19)28-2)16-24-15-9-12-22(26,21(24)25)17-23-13-6-4-3-5-7-14-23/h8,10-11,26H,3-7,9,12-17H2,1-2H3
• InChIKey: FDZYOEPOVYSVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-ylmethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-(azocan-1-ylmethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-(azocan-1-ylmethyl)-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.475043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0079758
• LogD (pH = 7.4): -0.18437442
• Log P: 2.4608061
• Molar Refractivity: 110.1146 cm^3
• Polarizability: 43.042988 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.77
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6