N-(6-methyl-2H-1,3-benzodioxol-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 828667
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C(=O)(N1CC(C(=O)c2ncccc2)CCC1)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C20H21N3O4/c1-13-9-17-18(27-12-26-17)10-16(13)22-20(25)23-8-4-5-14(11-23)19(24)15-6-2-3-7-21-15/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3,(H,22,25)
• InChIKey: BLOURXRDMAMTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methyl-2H-1,3-benzodioxol-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-methyl-2H-1,3-benzodioxol-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(6-methyl-1,3-benzodioxol-5-yl)-3-(pyridin-2-ylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.612254
• LogD (pH = 7.4): 2.612845
• Log P: 2.6128526
• Molar Refractivity: 99.7153 cm^3
• Polarizability: 37.835423 Å^3
• Polar Surface Area: 80.76 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: 2.7
• LOG S: -4.18
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3