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

• ChemBase ID: 830703
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)C)CC=C(C)C
• InChI: InChI=1S/C18H32N2O2/c1-15(2)5-9-18(14-21)8-4-10-20(13-18)17-6-11-19(12-7-17)16(3)22/h5,17,21H,4,6-14H2,1-3H3
• InChIKey: ZKHBNXJXSRLFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: [1'-acetyl-3-(3-methyl-2-buten-1-yl)-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3861651
• LogD (pH = 7.4): -1.0268373
• Log P: 0.9715842
• Molar Refractivity: 91.6984 cm^3
• Polarizability: 35.537243 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.51
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4