2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 622389
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O3/c21-18(13-7-8-16-17(11-13)23-12-22-16)20-10-4-2-6-15(20)14-5-1-3-9-19-14/h1,3,5,7-9,11,15H,2,4,6,10,12H2
• InChIKey: QZHBRBBMNSMPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-[1-(1,3-benzodioxol-5-ylcarbonyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5308034
• LogD (pH = 7.4): 2.544884
• Log P: 2.5450666
• Molar Refractivity: 84.5175 cm^3
• Polarizability: 32.801258 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -0.96
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2