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

• ChemBase ID: 648721
• Molecular Formular: C23H23N3O3S
• Molecular Mass: 421.51202
• Monoisotopic Mass: 421.14601261
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1OCO2)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C23H23N3O3S/c27-23(25-19-5-1-3-17(11-19)20-13-30-14-24-20)16-7-9-26(10-8-16)12-18-4-2-6-21-22(18)29-15-28-21/h1-6,11,13-14,16H,7-10,12,15H2,(H,25,27)
• InChIKey: PAJQSXJANQWIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2836765
• LogD (pH = 7.4): 3.0462554
• Log P: 3.737157
• Molar Refractivity: 116.9994 cm^3
• Polarizability: 45.98645 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -4.73
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5