N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase ID: 654502
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O2S/c1-22(14-19-21-17-8-2-3-9-18(17)26-19)20(24)15-6-4-10-23(12-15)13-16-7-5-11-25-16/h2-3,5,7-9,11,15H,4,6,10,12-14H2,1H3
• InChIKey: WXRFSDAWBGQTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-1-(2-furylmethyl)-N-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10565048
• LogD (pH = 7.4): 1.642959
• Log P: 2.7821825
• Molar Refractivity: 101.8454 cm^3
• Polarizability: 40.6568 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -4.34
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5