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

• ChemBase ID: 862313
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ccc(nn1)C
• InChI: InChI=1S/C22H31N5O/c1-18-7-8-22(24-23-18)27-12-10-20(21(28)17-27)26-15-13-25(14-16-26)11-9-19-5-3-2-4-6-19/h2-8,20-21,28H,9-17H2,1H3/t20-,21-/m1/s1
• InChIKey: RLEIDTBKPHJQTJ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20712
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0705193
• LogD (pH = 7.4): 0.7142303
• Log P: 1.8064404
• Molar Refractivity: 115.0639 cm^3
• Polarizability: 43.441433 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.53
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5