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

• ChemBase ID: 606019
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: c1(nc(nc(c1)O)C)C1CN(C/C=C(/CCC=C(C)C)\C)CCC1
• Canonical SMILES: C/C(=C\CN1CCCC(C1)c1cc(O)nc(n1)C)/CCC=C(C)C
• InChI: InChI=1S/C20H31N3O/c1-15(2)7-5-8-16(3)10-12-23-11-6-9-18(14-23)19-13-20(24)22-17(4)21-19/h7,10,13,18H,5-6,8-9,11-12,14H2,1-4H3,(H,21,22,24)/b16-10+
• InChIKey: XOSGBUQDCWJRQN-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.142443
• LogD (pH = 7.4): 3.9194028
• Log P: 4.635127
• Molar Refractivity: 102.7257 cm^3
• Polarizability: 38.784813 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: 3.4
• LOG S: -3.5
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6