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

• ChemBase ID: 339744
• Molecular Formular: C18H24FNO
• Molecular Mass: 289.3876632
• Monoisotopic Mass: 289.18419261
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)C)O
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H24FNO/c1-14-13-20(12-10-18(14,21)16-6-7-16)11-2-3-15-4-8-17(19)9-5-15/h2-5,8-9,14,16,21H,6-7,10-13H2,1H3/b3-2+/t14-,18+/m1/s1
• InChIKey: LOTFCMFLLMKMFL-RNYZBBNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22815655
• LogD (pH = 7.4): 1.9632361
• Log P: 3.1689894
• Molar Refractivity: 85.108 cm^3
• Polarizability: 32.59531 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -2.9
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4