(3S,4R)-3-benzyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-methylpiperidin-4-ol

• ChemBase ID: 548179
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H26N4O2/c1-3-21-19-22-12-16(13-23-19)18(25)24-10-9-20(2,26)17(14-24)11-15-7-5-4-6-8-15/h4-8,12-13,17,26H,3,9-11,14H2,1-2H3,(H,21,22,23)/t17-,20+/m0/s1
• InChIKey: JELUIFXENAQQLV-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5123451
• LogD (pH = 7.4): 1.5124313
• Log P: 1.5124325
• Molar Refractivity: 103.9574 cm^3
• Polarizability: 38.574783 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.76
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5