(3R,4R)-1-(6-aminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 677002
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1(c2cc(ncn2)N)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncnc(c1)N
• InChI: InChI=1S/C21H30N6O/c22-20-14-21(24-16-23-20)27-9-7-18(19(28)15-27)26-12-10-25(11-13-26)8-6-17-4-2-1-3-5-17/h1-5,14,16,18-19,28H,6-13,15H2,(H2,22,23,24)/t18-,19-/m1/s1
• InChIKey: XDYGTKYQVDRNMY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(6-aminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(6-aminopyrimidin-4-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(6-amino-4-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207204
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6060276
• LogD (pH = 7.4): 0.4312969
• Log P: 1.7145338
• Molar Refractivity: 114.4442 cm^3
• Polarizability: 42.79968 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: 0.56
• LOG S: -1.46
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5