{1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 499493
• Molecular Formular: C19H33NO3
• Molecular Mass: 323.47022
• Monoisotopic Mass: 323.24604392
• SMILES: N1(C(=O)C2CCC(CC2)CO)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1CCC(CC1)C(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C19H33NO3/c1-15(2)8-10-19(14-22)9-3-11-20(13-19)18(23)17-6-4-16(12-21)5-7-17/h8,16-17,21-22H,3-7,9-14H2,1-2H3
• InChIKey: IXQLETVXJKXQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: [1-{[4-(hydroxymethyl)cyclohexyl]carbonyl}-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9865704
• LogD (pH = 7.4): 1.9865744
• Log P: 1.9865745
• Molar Refractivity: 93.8498 cm^3
• Polarizability: 36.47105 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.58
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5