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

• ChemBase ID: 513702
• Molecular Formular: C19H27ClN6O
• Molecular Mass: 390.91028
• Monoisotopic Mass: 390.19348719
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2c(cc(cc2)Cl)C)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)Nc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C19H27ClN6O/c1-14-10-16(20)4-5-18(14)21-19(27)25-8-6-15(7-9-25)11-26-13-17(22-23-26)12-24(2)3/h4-5,10,13,15H,6-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: SYUBJXXQQYYLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3918247
• LogD (pH = 7.4): 2.6689005
• Log P: 2.7825649
• Molar Refractivity: 120.857 cm^3
• Polarizability: 40.96358 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: 1.4
• LOG S: -3.25
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5