4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 537622
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1(C(C2CCN(Cc3ccc(cc3)O)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H31N3O/c1-16(22-13-11-20(2)12-14-22)18-7-9-21(10-8-18)15-17-3-5-19(23)6-4-17/h3-6,16,18,23H,7-15H2,1-2H3
• InChIKey: IITNBXFHWVNBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• Synonyms: 4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.297083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8618507
• LogD (pH = 7.4): -0.88844466
• Log P: 1.5963813
• Molar Refractivity: 97.3196 cm^3
• Polarizability: 38.019253 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -1.04
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4