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

• ChemBase ID: 712562
• Molecular Formular: C17H23ClN6O
• Molecular Mass: 362.85712
• Monoisotopic Mass: 362.16218707
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2ncc(cc2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H23ClN6O/c1-22(2)11-15-20-21-16(23(15)3)12-5-4-8-24(10-12)17(25)14-7-6-13(18)9-19-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3
• InChIKey: GCRANVFCQXAKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2862007
• LogD (pH = 7.4): 0.7002658
• Log P: 0.7514528
• Molar Refractivity: 99.226 cm^3
• Polarizability: 37.01377 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -2.29
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4