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

• ChemBase ID: 658118
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)C2CN(C(=O)CCc3cc4c(OCO4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-22-10-8-21-20(22)19(25)15-3-2-9-23(12-15)18(24)7-5-14-4-6-16-17(11-14)27-13-26-16/h4,6,8,10-11,15H,2-3,5,7,9,12-13H2,1H3
• InChIKey: SCPXXIIXKCEFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694251
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7690227
• LogD (pH = 7.4): 1.7850055
• Log P: 1.7852138
• Molar Refractivity: 98.7228 cm^3
• Polarizability: 38.112007 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5