1-(3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)-2,3-dihydro-1H-indole

• ChemBase ID: 372999
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCN1c2c(CC1)cccc2
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H27N7/c1-2-5-20-17(4-1)8-14-26(20)12-3-13-27-15-11-23-21(27)19-16-28(25-24-19)18-6-9-22-10-7-18/h1-2,4-5,11,15-16,18,22H,3,6-10,12-14H2
• InChIKey: WIQGVRNLJLRLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}propyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(3-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}propyl)-2,3-dihydroindole
• Synonyms: 1-{3-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]propyl}indoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1429336
• LogD (pH = 7.4): -0.42044398
• Log P: 2.1894279
• Molar Refractivity: 132.7485 cm^3
• Polarizability: 42.338474 Å^3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.12
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6