1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 771094
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C(=O)(CN1CC(C(=O)N)CCC1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCCC(C1)C(=O)N)CC=C
• InChI: InChI=1S/C14H23N3O2/c1-3-7-17(8-4-2)13(18)11-16-9-5-6-12(10-16)14(15)19/h3-4,12H,1-2,5-11H2,(H2,15,19)
• InChIKey: GVXUXPIGDNDNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[bis(prop-2-en-1-yl)carbamoyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[2-(diallylamino)-2-oxoethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.32177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2828329
• LogD (pH = 7.4): -0.5176923
• Log P: 0.19313744
• Molar Refractivity: 76.0638 cm^3
• Polarizability: 29.248266 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.06
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7