(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 693847
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cn1)N1CCCC1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)10-17-14-22(9-6-19(17,3)24)13-16-11-20-18(21-12-16)23-7-4-5-8-23/h11-12,15,17,24H,4-10,13-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: IQBHXYQVOOADPZ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-isobutyl-4-methyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28693867
• LogD (pH = 7.4): 1.4843843
• Log P: 2.4378757
• Molar Refractivity: 99.7101 cm^3
• Polarizability: 37.986153 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.87
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5