N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 689998
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C19H24N2O2/c1-14-7-8-18(23-14)9-11-21-19(22)16-5-2-4-15(12-16)17-6-3-10-20-13-17/h2,4-5,7-8,12,17,20H,3,6,9-11,13H2,1H3,(H,21,22)
• InChIKey: YRJMYYJVIPXIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008868
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9413326
• LogD (pH = 7.4): -0.19919048
• Log P: 2.2748218
• Molar Refractivity: 92.3957 cm^3
• Polarizability: 34.990253 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -3.9
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5