2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 573951
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1c(c(C(=O)NCCN2CCC(CC2)c2ccccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)21-24-15-18(20(28)25-21)19(27)23-11-14-26-12-9-17(10-13-26)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: XZRHVQQAGONNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2194476
• LogD (pH = 7.4): 3.9765584
• Log P: 4.601711
• Molar Refractivity: 112.1233 cm^3
• Polarizability: 42.477226 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.21
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6