N-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 488582
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O3/c22-18(20-15-1-2-16-17(11-15)24-12-23-16)21-9-5-14(6-10-21)13-3-7-19-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2,(H,20,22)
• InChIKey: OJFVSMPMBDLDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-pyridin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8863716
• LogD (pH = 7.4): 1.9997967
• Log P: 2.001513
• Molar Refractivity: 89.7867 cm^3
• Polarizability: 34.149292 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.13
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2