(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 541636
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N6O/c22-21-23-9-6-20(24-21)27-11-8-18(19(28)16-27)26-14-12-25(13-15-26)10-7-17-4-2-1-3-5-17/h1-6,9,18-19,28H,7-8,10-16H2,(H2,22,23,24)/t18-,19-/m1/s1
• InChIKey: GJNNHUYPBVQXAS-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-4-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206164
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3400316
• LogD (pH = 7.4): 0.4672987
• Log P: 1.7988622
• Molar Refractivity: 114.0767 cm^3
• Polarizability: 42.80378 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -1.49
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5