N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase ID: 460239
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: N(C(=O)C1CCC1)(C1CC1)CC1=CCCN(C1)CC(O)CO
• Canonical SMILES: OCC(CN1CCC=C(C1)CN(C(=O)C1CCC1)C1CC1)O
• InChI: InChI=1S/C17H28N2O3/c20-12-16(21)11-18-8-2-3-13(9-18)10-19(15-6-7-15)17(22)14-4-1-5-14/h3,14-16,20-21H,1-2,4-12H2
• InChIKey: PRBKBLIMFXMIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-cyclopropyl-N-{[1-(2,3-dihydroxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2965033
• LogD (pH = 7.4): -0.5417074
• Log P: 0.10224486
• Molar Refractivity: 86.6136 cm^3
• Polarizability: 33.594738 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -2.95
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7