(3R,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 452717
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H23N3O2/c1-10-9-19(7-6-16(10,3)21)15(20)13-8-17-14(12-4-5-12)18-11(13)2/h8,10,12,21H,4-7,9H2,1-3H3/t10-,16+/m1/s1
• InChIKey: KLBSWVHHHAHSGV-HWPZZCPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6972136
• LogD (pH = 7.4): 0.6973069
• Log P: 0.69730806
• Molar Refractivity: 80.9881 cm^3
• Polarizability: 30.657196 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.72
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2