3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 505851
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-11-24-16-8-5-7-15(12-16)19-17(22)21-10-6-9-18(23,14-21)13-20(2)3/h4-5,7-8,12,23H,1,6,9-11,13-14H2,2-3H3,(H,19,22)
• InChIKey: VTAJCWDEDVMTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-3-hydroxy-N-[3-(prop-2-en-1-yloxy)phenyl]piperidine-1-carboxamide
• Synonyms: N-[3-(allyloxy)phenyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.948422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5808042
• LogD (pH = 7.4): 0.016192403
• Log P: 1.6162171
• Molar Refractivity: 96.4292 cm^3
• Polarizability: 36.61148 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.04
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6