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

• ChemBase ID: 532902
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)c1cocc1
• InChI: InChI=1S/C22H29N3O3/c26-21-16-25(22(27)19-8-15-28-17-19)10-7-20(21)24-13-11-23(12-14-24)9-6-18-4-2-1-3-5-18/h1-5,8,15,17,20-21,26H,6-7,9-14,16H2/t20-,21-/m1/s1
• InChIKey: ANAUCJYKNKFSMW-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2121382
• LogD (pH = 7.4): 0.5501863
• Log P: 1.6082491
• Molar Refractivity: 109.4091 cm^3
• Polarizability: 42.01946 Å^3
• Polar Surface Area: 60.16 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: 0.72
• LOG S: -1.92
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5