N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase ID: 316142
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-20(2)17(24)23-11-7-8-14(12-23)16-19-18-15(21(16)3)13-22-9-5-4-6-10-22/h14H,4-13H2,1-3H3
• InChIKey: BFROSSFHURQUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: N,N-dimethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3212699
• LogD (pH = 7.4): -0.029296301
• Log P: 0.0892285
• Molar Refractivity: 96.8917 cm^3
• Polarizability: 36.228176 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.83
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3