N-(2H-1,3-benzodioxol-5-yl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide

• ChemBase ID: 633917
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-24(12-9-16-5-2-3-10-22-16)18-6-4-11-25(14-18)21(26)23-17-7-8-19-20(13-17)28-15-27-19/h2-3,5,7-8,10,13,18H,4,6,9,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: LVMUZPASNSLWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.476411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6431273
• LogD (pH = 7.4): 1.1107951
• Log P: 2.2574906
• Molar Refractivity: 107.0212 cm^3
• Polarizability: 41.119118 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: 2.02
• LOG S: -3.4
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5