N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 726695
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(c2c(CC1)cccc2)CCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(21(26-13-3-4-14-26)19-8-5-11-23-17-19)24-12-6-15-25-16-10-18-7-1-2-9-20(18)25/h1-2,5,7-9,11,17,21H,3-4,6,10,12-16H2,(H,24,27)
• InChIKey: IZHIBMVNWOMUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.433612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36373052
• LogD (pH = 7.4): 1.9648005
• Log P: 2.2190537
• Molar Refractivity: 109.2262 cm^3
• Polarizability: 41.622143 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -2.59