1-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase ID: 405225
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(NC(C)C)NCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)C/C=C/c1ccco1)C
• InChI: InChI=1S/C17H27N3O2/c1-14(2)19-17(21)18-12-15-6-3-9-20(13-15)10-4-7-16-8-5-11-22-16/h4-5,7-8,11,14-15H,3,6,9-10,12-13H2,1-2H3,(H2,18,19,21)/b7-4+
• InChIKey: FQIYEAXVSYYPQQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}methyl)-3-isopropylurea
• Synonyms: N-({1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}methyl)-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.044175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5703441
• LogD (pH = 7.4): 1.1761297
• Log P: 1.7805003
• Molar Refractivity: 89.5958 cm^3
• Polarizability: 34.10848 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.53