[1-(cyclohex-1-ene-1-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase ID: 539468
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H29NO2/c23-17-21(14-12-18-8-3-1-4-9-18)13-7-15-22(16-21)20(24)19-10-5-2-6-11-19/h1,3-4,8-10,23H,2,5-7,11-17H2
• InChIKey: MOHWUNWUSADUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclohex-1-ene-1-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(cyclohex-1-ene-1-carbonyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• Synonyms: [1-(1-cyclohexen-1-ylcarbonyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.71646
• LogD (pH = 7.4): 3.7164636
• Log P: 3.7164636
• Molar Refractivity: 98.4208 cm^3
• Polarizability: 38.013058 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -4.89
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5