{1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 351294
• Molecular Formular: C17H31NO3
• Molecular Mass: 297.43294
• Monoisotopic Mass: 297.23039386
• SMILES: N1(C(=O)C2CCC(CC2)CO)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)C1CCC(CC1)CO
• InChI: InChI=1S/C17H31NO3/c1-2-8-17(13-20)9-3-10-18(12-17)16(21)15-6-4-14(11-19)5-7-15/h14-15,19-20H,2-13H2,1H3
• InChIKey: CFEROAKXPAMLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(hydroxymethyl)cyclohexanecarbonyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: (1-{[4-(hydroxymethyl)cyclohexyl]carbonyl}-3-propyl-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.660562
• LogD (pH = 7.4): 1.6605661
• Log P: 1.6605662
• Molar Refractivity: 83.8502 cm^3
• Polarizability: 33.033833 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: 1.66
• LOG S: -2.79
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5