4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine

• ChemBase ID: 508849
• Molecular Formular: C20H36N6
• Molecular Mass: 360.54004
• Monoisotopic Mass: 360.30014518
• SMILES: n1(c(nnc1C1CCN(C2CCN(CC2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H36N6/c1-3-26-19(16-24-10-4-5-11-24)21-22-20(26)17-6-14-25(15-7-17)18-8-12-23(2)13-9-18/h17-18H,3-16H2,1-2H3
• InChIKey: YAGFQLBIYWUTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• Synonyms: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1'-methyl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -6.067128
• LogD (pH = 7.4): -2.080912
• Log P: 0.5316655
• Molar Refractivity: 109.9031 cm^3
• Polarizability: 41.646397 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.05
• LOG S: -2.57
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 5