3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 766351
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c23-20(10-8-15-7-9-18-19(13-15)25-14-24-18)22-12-4-2-6-17(22)16-5-1-3-11-21-16/h1,3,5,7,9,11,13,17H,2,4,6,8,10,12,14H2
• InChIKey: PXOHJCGEHVICQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.955527
• LogD (pH = 7.4): 2.9696178
• Log P: 2.9698007
• Molar Refractivity: 93.1699 cm^3
• Polarizability: 36.69504 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -2.84
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4