4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 379096
• Molecular Formular: C18H33N3O
• Molecular Mass: 307.47412
• Monoisotopic Mass: 307.26236269
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C18H33N3O/c1-5-9-19-17(22)21-11-7-15(8-12-21)16-6-10-20(13-16)14-18(2,3)4/h5,15-16H,1,6-14H2,2-4H3,(H,19,22)
• InChIKey: IVHHLRWKRBEJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: N-allyl-4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0849072
• LogD (pH = 7.4): -0.6326583
• Log P: 2.40621
• Molar Refractivity: 92.8248 cm^3
• Polarizability: 36.058533 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -3.96
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5