4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol

• ChemBase ID: 470620
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H28N2O3/c1-21-16-7-5-6-15(17(16)22-2)14-19-11-9-18(10-12-19)8-3-4-13-20/h5-7,20H,3-4,8-14H2,1-2H3
• InChIKey: NTNCBQBYMXEJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol
• IUPAC Traditional name: 4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol
• Synonyms: 4-[4-(2,3-dimethoxybenzyl)-1-piperazinyl]-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3691692
• LogD (pH = 7.4): 0.4036152
• Log P: 1.33364
• Molar Refractivity: 89.3795 cm^3
• Polarizability: 34.878124 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -0.63
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6