(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 694730
• Molecular Formular: C18H26FNO2
• Molecular Mass: 307.4029432
• Monoisotopic Mass: 307.1947573
• SMILES: [C@]1([C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H26FNO2/c1-15-14-20(12-9-18(15,21)10-13-22-2)11-3-4-16-5-7-17(19)8-6-16/h3-8,15,21H,9-14H2,1-2H3/b4-3+/t15-,18-/m1/s1
• InChIKey: BEINQGGNYFWRRE-UIXCXIJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3852058
• LogD (pH = 7.4): 1.3804132
• Log P: 2.4013963
• Molar Refractivity: 89.0749 cm^3
• Polarizability: 34.016026 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -2.25
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6