N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}pyridine-3-carboxamide

• ChemBase ID: 552880
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C1CCC(CN1CCNC(=O)c1cccnc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O4/c1-22(12-16-4-5-18-19(11-16)29-15-28-18)7-6-20(26)25(14-22)10-9-24-21(27)17-3-2-8-23-13-17/h2-5,8,11,13H,6-7,9-10,12,14-15H2,1H3,(H,24,27)
• InChIKey: DFWNIRCLKRAYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}pyridine-3-carboxamide
• Synonyms: N-{2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6864785
• LogD (pH = 7.4): 1.6915152
• Log P: 1.69158
• Molar Refractivity: 106.9954 cm^3
• Polarizability: 41.396187 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -4.39
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6