1-[5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 701207
• Molecular Formular: C24H39N3O3
• Molecular Mass: 417.58476
• Monoisotopic Mass: 417.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CNCCC2=CCCCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCC1=CCCCC1
• InChI: InChI=1S/C24H39N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-21(8-9-23(24)29-2)17-25-11-10-20-6-4-3-5-7-20/h6,8-9,16,22,25,28H,3-5,7,10-15,17-19H2,1-2H3
• InChIKey: LXXHBLPKFICASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-[5-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078756
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2211604
• LogD (pH = 7.4): -0.44181702
• Log P: 2.527
• Molar Refractivity: 123.5371 cm^3
• Polarizability: 48.33407 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -2.09
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 10