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

• ChemBase ID: 496796
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(c2ncccn2)CC(NC(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20N4O3/c23-17(10-13-4-5-15-16(9-13)25-12-24-15)21-14-3-1-8-22(11-14)18-19-6-2-7-20-18/h2,4-7,9,14H,1,3,8,10-12H2,(H,21,23)
• InChIKey: JJROXZLPZRANMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7793947
• LogD (pH = 7.4): 1.7815385
• Log P: 1.7815659
• Molar Refractivity: 92.1905 cm^3
• Polarizability: 35.13238 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.73
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 4