1-(1-cyclopropanecarbonylpiperidin-4-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 457852
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C1(C(=O)N(CC=C)CC=C)CN(C2CCN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)CC=C
• InChI: InChI=1S/C21H33N3O2/c1-3-11-22(12-4-2)21(26)18-6-5-13-24(16-18)19-9-14-23(15-10-19)20(25)17-7-8-17/h3-4,17-19H,1-2,5-16H2
• InChIKey: IFAUPJBNCQBDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: N,N-diallyl-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8398751
• LogD (pH = 7.4): -0.5880145
• Log P: 1.5555934
• Molar Refractivity: 105.2785 cm^3
• Polarizability: 40.680706 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.83
• LOG S: -1.62
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7