1-[4-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 687746
• Molecular Formular: C21H32N4O2S
• Molecular Mass: 404.56938
• Monoisotopic Mass: 404.22459728
• SMILES: n1c(c(sc1CNCc1ccc(OCC(CN2CCN(CC2)C)O)cc1)C)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CNCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-16-17(2)28-21(23-16)13-22-12-18-4-6-20(7-5-18)27-15-19(26)14-25-10-8-24(3)9-11-25/h4-7,19,22,26H,8-15H2,1-3H3
• InChIKey: UNILEHFMLRZBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-[4-({[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078924
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7497928
• LogD (pH = 7.4): 0.6559596
• Log P: 1.8430159
• Molar Refractivity: 114.5967 cm^3
• Polarizability: 44.773075 Å^3
• Polar Surface Area: 60.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -1.94
• Polar Surface Area: 60.86 Å^2
• Rotatable Bonds: 9