3-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 519679
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(c2ncccn2)CC(NC(=O)CCc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c24-18(7-5-14-4-6-16-17(11-14)26-13-25-16)22-15-3-1-10-23(12-15)19-20-8-2-9-21-19/h2,4,6,8-9,11,15H,1,3,5,7,10,12-13H2,(H,22,24)
• InChIKey: MEJFBAKFCGXWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2239635
• LogD (pH = 7.4): 2.2261071
• Log P: 2.2261345
• Molar Refractivity: 96.7915 cm^3
• Polarizability: 36.969112 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -4.04
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5