1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]pent-4-en-1-one

• ChemBase ID: 595256
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CCC=C)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: C=CCCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-3-9-22(27)25-13-11-20(21(26)18-25)24-16-14-23(15-17-24)12-10-19-7-5-4-6-8-19/h2,4-8,20-21,26H,1,3,9-18H2/t20-,21-/m1/s1
• InChIKey: KZBDYZGGUIWHST-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]pent-4-en-1-one
• Synonyms: (3R*,4R*)-1-(4-pentenoyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94604737
• LogD (pH = 7.4): 0.81233186
• Log P: 1.8995143
• Molar Refractivity: 110.0982 cm^3
• Polarizability: 42.906006 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -1.79
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7