6-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 847160
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: n1c(cc(nc1C)C1CCN(C/C=C(/CCC=C(C)C)\C)CC1)O
• Canonical SMILES: C/C(=C\CN1CCC(CC1)c1cc(O)nc(n1)C)/CCC=C(C)C
• InChI: InChI=1S/C20H31N3O/c1-15(2)6-5-7-16(3)8-11-23-12-9-18(10-13-23)19-14-20(24)22-17(4)21-19/h6,8,14,18H,5,7,9-13H2,1-4H3,(H,21,22,24)/b16-8+
• InChIKey: SARWERFKNNNALY-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.695352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6005608
• LogD (pH = 7.4): 3.3824563
• Log P: 4.4891872
• Molar Refractivity: 102.8797 cm^3
• Polarizability: 38.785206 Å^3
• Polar Surface Area: 49.25 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: 3.17
• LOG S: -3.3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6