N-(2H-1,3-benzodioxol-5-yl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 737689
• Molecular Formular: C19H19N5O3S
• Molecular Mass: 397.45086
• Monoisotopic Mass: 397.12086049
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O3S/c25-19(20-14-1-2-17-18(9-14)27-12-26-17)23-6-3-15(4-7-23)24-10-16(21-22-24)13-5-8-28-11-13/h1-2,5,8-11,15H,3-4,6-7,12H2,(H,20,25)
• InChIKey: NQJAGKYDOTVMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6183798
• LogD (pH = 7.4): 2.6183803
• Log P: 2.6183805
• Molar Refractivity: 115.8094 cm^3
• Polarizability: 40.61696 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.36
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3