2-[4-(2,2-dimethylpropyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 536691
• Molecular Formular: C19H39N3O
• Molecular Mass: 325.53246
• Monoisotopic Mass: 325.30931288
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)CC(C)(C)C
• InChI: InChI=1S/C19H39N3O/c1-16(2)21-9-6-17(7-10-21)22-12-11-20(15-19(3,4)5)14-18(22)8-13-23/h16-18,23H,6-15H2,1-5H3
• InChIKey: PWVLTTQMIWZXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2-dimethylpropyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,2-dimethylpropyl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,2-dimethylpropyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.56976
• LogD (pH = 7.4): -1.63224
• Log P: 1.8894069
• Molar Refractivity: 99.6269 cm^3
• Polarizability: 39.486984 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -0.52
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5