3-amino-N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}benzamide

• ChemBase ID: 539747
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(Cc2occc2)CC(CCNC(=O)c2cc(N)ccc2)CCC1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O2/c20-17-6-1-5-16(12-17)19(23)21-9-8-15-4-2-10-22(13-15)14-18-7-3-11-24-18/h1,3,5-7,11-12,15H,2,4,8-10,13-14,20H2,(H,21,23)
• InChIKey: KFWPLVLRRZXNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 3-amino-N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}benzamide
• Synonyms: 3-amino-N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.149796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1195679
• LogD (pH = 7.4): 0.5760474
• Log P: 1.9353316
• Molar Refractivity: 96.6071 cm^3
• Polarizability: 36.285294 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -3.05
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6