N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 608359
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(C(=O)NCCc2cc3c(OCO3)cc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3/c24-20(19(23-10-1-2-11-23)16-4-3-8-21-13-16)22-9-7-15-5-6-17-18(12-15)26-14-25-17/h3-6,8,12-13,19H,1-2,7,9-11,14H2,(H,22,24)
• InChIKey: LOXBZFYEWIZKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.025948646
• LogD (pH = 7.4): 1.5819943
• Log P: 1.8458085
• Molar Refractivity: 97.6681 cm^3
• Polarizability: 38.220806 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -2.3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6