(3R,4S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 320391
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H21N3O2/c1-9-8-17(6-5-14(9,4)19)13(18)12-7-10(2)15-11(3)16-12/h7,9,19H,5-6,8H2,1-4H3/t9-,14+/m1/s1
• InChIKey: WWNPFTFHFCBUKA-OTYXRUKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7163515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36911947
• LogD (pH = 7.4): 0.36922273
• Log P: 0.36922404
• Molar Refractivity: 73.2169 cm^3
• Polarizability: 27.710615 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -2.73
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 1