3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 417080
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: [C@H]1([C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H31FN2O2/c22-20-7-5-18(6-8-20)3-1-10-23-11-9-21(19(17-23)4-2-14-25)24-12-15-26-16-13-24/h1,3,5-8,19,21,25H,2,4,9-17H2/b3-1+/t19-,21+/m1/s1
• InChIKey: FZGDNCSBEDSSDN-RKCGTWKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7509111
• LogD (pH = 7.4): 0.739194
• Log P: 2.4073482
• Molar Refractivity: 105.2084 cm^3
• Polarizability: 40.33907 Å^3
• Polar Surface Area: 35.94 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: 1.97
• LOG S: -2.52
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7