(4S)-3,3,4-trimethyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-4-ol

• ChemBase ID: 829992
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(c2c(N3CCCC3)nccn2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)c1nccnc1N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-15(2)12-20(11-6-16(15,3)21)14-13(17-7-8-18-14)19-9-4-5-10-19/h7-8,21H,4-6,9-12H2,1-3H3/t16-/m0/s1
• InChIKey: XJZGTUBYMJFOMF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.918477
• LogD (pH = 7.4): 1.9190059
• Log P: 1.9190127
• Molar Refractivity: 85.8912 cm^3
• Polarizability: 32.076515 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.27
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2