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

• ChemBase ID: 766555
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3cc(OCCO)ccc3)CCC2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H35N3O2/c1-21-6-2-3-10-25(21)28-14-12-27(13-15-28)23-8-5-11-26(20-23)19-22-7-4-9-24(18-22)30-17-16-29/h2-4,6-7,9-10,18,23,29H,5,8,11-17,19-20H2,1H3
• InChIKey: YIQOXRWEUIZLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47164312
• LogD (pH = 7.4): 2.2163377
• Log P: 3.8027396
• Molar Refractivity: 124.1763 cm^3
• Polarizability: 47.834057 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -3.3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7