3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 408024
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)NCc2sccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C17H26N6OS/c1-21(2)12-15-19-20-16(22(15)3)13-6-4-8-23(11-13)17(24)18-10-14-7-5-9-25-14/h5,7,9,13H,4,6,8,10-12H2,1-3H3,(H,18,24)
• InChIKey: MWSDDSXOTVJDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
• Synonyms: 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-thienylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6155615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38511193
• LogD (pH = 7.4): 0.6013539
• Log P: 0.6525408
• Molar Refractivity: 101.3555 cm^3
• Polarizability: 37.853012 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.59
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5