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

• ChemBase ID: 843417
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Nc2c(CC)cccc2)CCC1)C
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-5-15-9-6-7-11-17(15)21-20(27)26-12-8-10-16(13-26)19-23-22-18(25(19)4)14-24(2)3/h6-7,9,11,16H,5,8,10,12-14H2,1-4H3,(H,21,27)
• InChIKey: IGSZLUCLICVYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9530921
• LogD (pH = 7.4): 1.9395576
• Log P: 1.9907448
• Molar Refractivity: 111.0536 cm^3
• Polarizability: 40.925156 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: 1.85
• LOG S: -3.48
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5