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

• ChemBase ID: 385183
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)NCCc2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)15-18-22-23-19(25(18)3)17-10-7-13-26(14-17)20(27)21-12-11-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,21,27)
• InChIKey: QTDUHLDLIOBLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009332168
• LogD (pH = 7.4): 0.9771337
• Log P: 1.0283207
• Molar Refractivity: 109.2206 cm^3
• Polarizability: 41.01401 Å^3
• Polar Surface Area: 66.29 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: 1.94
• LOG S: -3.56
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6