1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-propylurea

• ChemBase ID: 403185
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(NCC1CN(Cc2occc2)CCC1)NCCC
• Canonical SMILES: CCCNC(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H25N3O2/c1-2-7-16-15(19)17-10-13-5-3-8-18(11-13)12-14-6-4-9-20-14/h4,6,9,13H,2-3,5,7-8,10-12H2,1H3,(H2,16,17,19)
• InChIKey: MQXCHOOTILKFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-propylurea
• IUPAC Traditional name: 1-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-propylurea
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-N'-propylurea

CALCULATED PROPERTIES

JChem

• Polarizability: 30.592382 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.849481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4692019
• LogD (pH = 7.4): 0.30054405
• Log P: 1.2765319
• Molar Refractivity: 79.3824 cm^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: 1.47
• LOG S: -2.49