N-[(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 688087
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: s1c(ccc1CN1CCCC1)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2S/c25-21(20-6-4-12-26-20)22-13-17-5-3-11-24(14-17)16-19-8-7-18(27-19)15-23-9-1-2-10-23/h4,6-8,12,17H,1-3,5,9-11,13-16H2,(H,22,25)
• InChIKey: CCSQFQXJWWVSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• Synonyms: N-[(1-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0176528
• LogD (pH = 7.4): 0.2804095
• Log P: 2.7537606
• Molar Refractivity: 109.9646 cm^3
• Polarizability: 41.973858 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.35
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7