(2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol

• ChemBase ID: 521149
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c(c2c(CO)cccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: OCc1ccccc1c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H23N3O/c1-20-8-10-21(11-9-20)13-15-6-7-18(19-12-15)17-5-3-2-4-16(17)14-22/h2-7,12,22H,8-11,13-14H2,1H3
• InChIKey: DCPMSIFUORBVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol
• IUPAC Traditional name: (2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol
• Synonyms: (2-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.074 cm^3
• Polarizability: 36.274975 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.090557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8584875
• LogD (pH = 7.4): 0.9160665
• Log P: 1.8098156

供应商提供(Chembridge)

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -0.49