N-(2H-1,3-benzodioxol-5-yl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase ID: 692320
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O3/c1-2-24(13-16-7-9-22-10-8-16)18-4-3-11-25(14-18)21(26)23-17-5-6-19-20(12-17)28-15-27-19/h5-10,12,18H,2-4,11,13-15H2,1H3,(H,23,26)
• InChIKey: OQIQUDSFPUUZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59038615
• LogD (pH = 7.4): 1.1595863
• Log P: 2.295814
• Molar Refractivity: 107.5926 cm^3
• Polarizability: 41.191376 Å^3
• Polar Surface Area: 66.93 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: 2.32
• LOG S: -2.95
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4