{1-[(6-methylpyridin-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase ID: 316454
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: n1c(CN2CCC(CC2)(CO)CCCc2ccccc2)cccc1C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H30N2O/c1-19-7-5-11-21(23-19)17-24-15-13-22(18-25,14-16-24)12-6-10-20-8-3-2-4-9-20/h2-5,7-9,11,25H,6,10,12-18H2,1H3
• InChIKey: KARVQLDHMGWDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(6-methylpyridin-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(6-methylpyridin-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• Synonyms: [1-[(6-methyl-2-pyridinyl)methyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2817657
• LogD (pH = 7.4): 3.0061731
• Log P: 3.5339835
• Molar Refractivity: 103.3515 cm^3
• Polarizability: 40.583347 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.08
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7