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

• ChemBase ID: 498148
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2ccc(cc2)OCC)CCC1)C
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-27-17-10-8-15(9-11-17)20(26)25-12-6-7-16(13-25)19-22-21-18(24(19)4)14-23(2)3/h8-11,16H,5-7,12-14H2,1-4H3
• InChIKey: DTOINYQQQJGLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14071342
• LogD (pH = 7.4): 1.1271799
• Log P: 1.1783669
• Molar Refractivity: 108.1619 cm^3
• Polarizability: 40.34055 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.44
• LOG S: -3.14
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6