N-{[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 560573
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cscc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccsc1
• InChI: InChI=1S/C16H20N2O2S/c19-16(15-4-2-7-20-15)17-9-13-3-1-6-18(10-13)11-14-5-8-21-12-14/h2,4-5,7-8,12-13H,1,3,6,9-11H2,(H,17,19)
• InChIKey: FFSVSTJJXVQUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[1-(3-thienylmethyl)-3-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7549922
• LogD (pH = 7.4): 0.9915612
• Log P: 2.1416874
• Molar Refractivity: 84.3127 cm^3
• Polarizability: 31.976515 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.21
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5