1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 437288
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C21H26N6/c1-25-20(14-26-11-8-22-15-26)23-24-21(25)16-6-9-27(10-7-16)19-12-17-4-2-3-5-18(17)13-19/h2-5,8,11,15-16,19H,6-7,9-10,12-14H2,1H3
• InChIKey: XDOJTZAOVUVADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1311815
• LogD (pH = 7.4): -0.28792334
• Log P: 1.7433263
• Molar Refractivity: 108.4312 cm^3
• Polarizability: 40.3542 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.73
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4