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

• ChemBase ID: 580309
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(=O)/C=C/c2occc2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C24H31N3O3/c28-23-19-27(24(29)9-8-21-7-4-18-30-21)13-11-22(23)26-16-14-25(15-17-26)12-10-20-5-2-1-3-6-20/h1-9,18,22-23,28H,10-17,19H2/b9-8+/t22-,23-/m1/s1
• InChIKey: IRASCFKJVFVWNK-VSJRMHGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-1-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]prop-2-en-1-one
• Synonyms: (3R*,4R*)-1-[(2E)-3-(2-furyl)-2-propenoyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2042885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8229832
• LogD (pH = 7.4): 0.93348175
• Log P: 2.0335078
• Molar Refractivity: 119.0323 cm^3
• Polarizability: 45.749783 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -2.98
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 6