1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 344706
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2)CCc1cnccn1
• InChI: InChI=1S/C20H21N3O4/c24-19(6-4-16-11-21-7-8-22-16)23-9-1-2-15(12-23)20(25)14-3-5-17-18(10-14)27-13-26-17/h3,5,7-8,10-11,15H,1-2,4,6,9,12-13H2
• InChIKey: RTYVQTFBAFIURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 1,3-benzodioxol-5-yl{1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.397108
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.74102944
• LogD (pH = 7.4): 0.741034
• Log P: 0.74103403
• Molar Refractivity: 96.6565 cm^3
• Polarizability: 37.731472 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -1.79
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 5