1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 478934
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCCC1=O)CC1CC1
• InChI: InChI=1S/C17H28N2O3/c20-13-17(10-14-5-6-14)7-3-9-19(12-17)16(22)11-18-8-2-1-4-15(18)21/h14,20H,1-13H2
• InChIKey: XVHZWLYLYBGLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2320274
• LogD (pH = 7.4): 0.23202743
• Log P: 0.23202743
• Molar Refractivity: 84.1906 cm^3
• Polarizability: 32.91315 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -2.34
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5