1-(furan-2-ylmethyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 844047
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H26N4O2/c1-15-5-2-8-18-20(15)24-19(23-18)9-10-22-21(26)16-6-3-11-25(13-16)14-17-7-4-12-27-17/h2,4-5,7-8,12,16H,3,6,9-11,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: XEJFBPHIHUNBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8715234
• LogD (pH = 7.4): 1.2357407
• Log P: 2.4549727
• Molar Refractivity: 104.5291 cm^3
• Polarizability: 41.446217 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -3.83
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6