1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 437820
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: N1(CC(COc2cc(CNCCC3=CCCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCC1=CCCCC1)O
• InChI: InChI=1S/C24H39N3O2/c1-2-26-13-15-27(16-14-26)19-23(28)20-29-24-10-6-9-22(17-24)18-25-12-11-21-7-4-3-5-8-21/h6-7,9-10,17,23,25,28H,2-5,8,11-16,18-20H2,1H3
• InChIKey: QTEMVENENYINBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9015062
• LogD (pH = 7.4): -0.18480557
• Log P: 3.041479
• Molar Refractivity: 121.8225 cm^3
• Polarizability: 47.67519 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.03
• LOG S: -2.43
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10