3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 840429
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(ncnc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H31N5O2/c1-15-17(12-20-14-21-15)19(26)24-6-5-18(16(13-24)4-3-11-25)23-9-7-22(2)8-10-23/h12,14,16,18,25H,3-11,13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ILVWUKRSLCNCSV-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8288732
• LogD (pH = 7.4): -2.166995
• Log P: -0.715194
• Molar Refractivity: 103.2339 cm^3
• Polarizability: 39.303383 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.9
• LOG S: -1.52
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5