1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 547000
• Molecular Formular: C22H21N5O2S
• Molecular Mass: 419.49944
• Monoisotopic Mass: 419.14159594
• SMILES: c12c(non1)ccc(c2)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)non2)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H21N5O2S/c28-22(24-18-3-1-2-17(11-18)21-13-30-14-23-21)16-6-8-27(9-7-16)12-15-4-5-19-20(10-15)26-29-25-19/h1-5,10-11,13-14,16H,6-9,12H2,(H,24,28)
• InChIKey: FRPUIPAYGFUHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69987553
• LogD (pH = 7.4): 2.468021
• Log P: 3.4639463
• Molar Refractivity: 117.3093 cm^3
• Polarizability: 46.16769 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -4.42
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5