N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase ID: 827730
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H31N3O/c1-2-22-12-8-17(9-13-22)14-20(24)21-10-5-11-23-15-18-6-3-4-7-19(18)16-23/h3-4,6-7,17H,2,5,8-16H2,1H3,(H,21,24)
• InChIKey: SYQICOKOGSCESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-2-(1-ethyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.16268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.733546
• LogD (pH = 7.4): -0.4297423
• Log P: 1.7797277
• Molar Refractivity: 100.4643 cm^3
• Polarizability: 38.92529 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.43
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7