{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase ID: 565192
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: c1(C(=O)N2CCC(CC2)(CO)CCOc2ccccc2)nc(nc(c1)CC(C)C)C
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C24H33N3O3/c1-18(2)15-20-16-22(26-19(3)25-20)23(29)27-12-9-24(17-28,10-13-27)11-14-30-21-7-5-4-6-8-21/h4-8,16,18,28H,9-15,17H2,1-3H3
• InChIKey: URWXBMMMURFZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• Synonyms: [1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2765274
• LogD (pH = 7.4): 3.276587
• Log P: 3.276588
• Molar Refractivity: 117.9445 cm^3
• Polarizability: 45.3276 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -5.49
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7