1-[cyclohexyl(methyl)amino]-3-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase ID: 344124
• Molecular Formular: C24H39N3O2
• Molecular Mass: 401.58536
• Monoisotopic Mass: 401.3042275
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H39N3O2/c1-3-12-26-13-15-27(16-14-26)18-21-8-7-11-24(17-21)29-20-23(28)19-25(2)22-9-5-4-6-10-22/h3,7-8,11,17,22-23,28H,1,4-6,9-10,12-16,18-20H2,2H3
• InChIKey: GASJKIMCPQOQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• Synonyms: 1-{3-[(4-allylpiperazin-1-yl)methyl]phenoxy}-3-[cyclohexyl(methyl)amino]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4363408
• LogD (pH = 7.4): 0.43147352
• Log P: 3.5229208
• Molar Refractivity: 121.2725 cm^3
• Polarizability: 47.675156 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -3.68
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 10