2-(3-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 328172
• Molecular Formular: C18H30N2O3
• Molecular Mass: 322.4424
• Monoisotopic Mass: 322.22564283
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(C(C1)CCO)C(C)C
• InChI: InChI=1S/C18H30N2O3/c1-15(2)20-8-7-19(14-17(20)6-9-21)13-16-4-3-5-18(12-16)23-11-10-22/h3-5,12,15,17,21-22H,6-11,13-14H2,1-2H3
• InChIKey: IOQGWFLTNYWKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-{4-[3-(2-hydroxyethoxy)benzyl]-1-isopropyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9876022
• LogD (pH = 7.4): -0.3207314
• Log P: 1.1169966
• Molar Refractivity: 93.4016 cm^3
• Polarizability: 36.66203 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -0.03
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7