[1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase ID: 834432
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: N1(CC2CC=CCC2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H31NO2/c23-18-21(13-16-24-20-9-5-2-6-10-20)11-14-22(15-12-21)17-19-7-3-1-4-8-19/h1-3,5-6,9-10,19,23H,4,7-8,11-18H2
• InChIKey: IJRFBQHYRSGCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(cyclohex-3-en-1-ylmethyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• Synonyms: [1-(3-cyclohexen-1-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.029477522
• LogD (pH = 7.4): 0.772619
• Log P: 3.4412339
• Molar Refractivity: 100.5797 cm^3
• Polarizability: 39.098396 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.71
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7