2-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 865582
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C17H30N6O2/c1-20(2)13-16(24)23-6-4-14(5-7-23)17-19-18-15(21(17)3)12-22-8-10-25-11-9-22/h14H,4-13H2,1-3H3
• InChIKey: CSLLDJDFXKMXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: N,N-dimethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.4148064
• LogD (pH = 7.4): -1.7122216
• Log P: -1.3578537
• Molar Refractivity: 98.9371 cm^3
• Polarizability: 37.32332 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.44
• LOG S: -2.69
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5