{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase ID: 782372
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(n(ccn1)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-21-13-11-20-18(21)14-22-12-5-9-19(15-22,16-23)10-8-17-6-3-2-4-7-17/h2-4,6-7,11,13,23H,5,8-10,12,14-16H2,1H3
• InChIKey: DAKQWGVIHYFYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(1-methylimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6482105
• LogD (pH = 7.4): 2.1332874
• Log P: 2.428525
• Molar Refractivity: 93.8626 cm^3
• Polarizability: 36.42101 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.15
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6