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

• ChemBase ID: 386767
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)CN(C)C
• InChI: InChI=1S/C21H30N6/c1-4-27-20(15-25(2)3)23-24-21(27)17-8-11-26(12-9-17)14-16-5-6-19-18(13-16)7-10-22-19/h5-7,10,13,17,22H,4,8-9,11-12,14-15H2,1-3H3
• InChIKey: GDKHYCGWDAGHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2737758
• LogD (pH = 7.4): 0.401332
• Log P: 1.922297
• Molar Refractivity: 112.6101 cm^3
• Polarizability: 43.512962 Å^3
• Polar Surface Area: 52.98 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: 2.11
• LOG S: -2.67
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6