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

• ChemBase ID: 398175
• Molecular Formular: C19H28ClN5
• Molecular Mass: 361.91212
• Monoisotopic Mass: 361.2033236
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(Cl)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)Cl)CN(C)C
• InChI: InChI=1S/C19H28ClN5/c1-4-25-18(14-23(2)3)21-22-19(25)16-9-11-24(12-10-16)13-15-5-7-17(20)8-6-15/h5-8,16H,4,9-14H2,1-3H3
• InChIKey: UPFOPHBWQBVDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• Synonyms: ({5-[1-(4-chlorobenzyl)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): -1.0390067
• LogD (pH = 7.4): 1.7343854
• Log P: 2.4275796
• Molar Refractivity: 106.3284 cm^3
• Polarizability: 40.134724 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: -3.21
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6