2-[1-(3-methylbutyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 424204
• Molecular Formular: C24H41N3O
• Molecular Mass: 387.60184
• Monoisotopic Mass: 387.32496295
• SMILES: N1(CC(N(CC1)CCC(C)C)CCO)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H41N3O/c1-21(2)8-16-26-17-18-27(20-24(26)12-19-28)23-10-14-25(15-11-23)13-9-22-6-4-3-5-7-22/h3-7,21,23-24,28H,8-20H2,1-2H3
• InChIKey: UMKAKLZTCBLTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-methylbutyl)-4-[1-(2-phenylethyl)-4-piperidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4701781
• LogD (pH = 7.4): -0.6082868
• Log P: 3.1177723
• Molar Refractivity: 120.107 cm^3
• Polarizability: 47.188786 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -2.22
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8