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

• ChemBase ID: 502661
• Molecular Formular: C18H37N3O
• Molecular Mass: 311.50588
• Monoisotopic Mass: 311.29366282
• SMILES: N1(C(CN(CC1)CC(C)C)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)CC(C)C
• InChI: InChI=1S/C18H37N3O/c1-15(2)13-19-10-11-21(18(14-19)7-12-22)17-5-8-20(9-6-17)16(3)4/h15-18,22H,5-14H2,1-4H3
• InChIKey: QYBDHKXICKUGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-(2-methylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-isobutyl-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): -5.023256
• LogD (pH = 7.4): -2.1394784
• Log P: 1.5114062
• Molar Refractivity: 95.2288 cm^3
• Polarizability: 37.641754 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: 0.99
• LOG S: -0.38
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4