{3-[(3-chlorophenyl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methanol

• ChemBase ID: 479705
• Molecular Formular: C22H25ClFNO
• Molecular Mass: 373.8914032
• Monoisotopic Mass: 373.16087033
• SMILES: C1(CN(C/C=C/c2ccc(F)cc2)CCC1)(Cc1cc(Cl)ccc1)CO
• Canonical SMILES: OCC1(CCCN(C1)C/C=C/c1ccc(cc1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClFNO/c23-20-6-1-4-19(14-20)15-22(17-26)11-3-13-25(16-22)12-2-5-18-7-9-21(24)10-8-18/h1-2,4-10,14,26H,3,11-13,15-17H2/b5-2+
• InChIKey: DVUHVMAAXIQTMB-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3200145
• LogD (pH = 7.4): 4.0775557
• Log P: 5.162246
• Molar Refractivity: 107.4229 cm^3
• Polarizability: 41.01884 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.91
• LOG S: -4.7
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6