({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 500541
• Molecular Formular: C18H33N5
• Molecular Mass: 319.48812
• Monoisotopic Mass: 319.27359608
• SMILES: n1(c(nnc1C1CCN(CC2CCCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CCCC1)CN(C)C
• InChI: InChI=1S/C18H33N5/c1-4-23-17(14-21(2)3)19-20-18(23)16-9-11-22(12-10-16)13-15-7-5-6-8-15/h15-16H,4-14H2,1-3H3
• InChIKey: DFXHASRUAWYXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7213647
• LogD (pH = 7.4): -0.5291635
• Log P: 1.7687765
• Molar Refractivity: 98.055 cm^3
• Polarizability: 37.165665 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -2.9
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6