1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 403498
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CCCC2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C19H32N6O2/c1-23(2)12-9-20-19(27)17-14-25(22-21-17)16-7-10-24(11-8-16)18(26)13-15-5-3-4-6-15/h14-16H,3-13H2,1-2H3,(H,20,27)
• InChIKey: ODMTZKFJITZQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(cyclopentylacetyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2774632
• LogD (pH = 7.4): -0.5288979
• Log P: 0.61027676
• Molar Refractivity: 115.8392 cm^3
• Polarizability: 39.875965 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -3.43
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6