1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 485897
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: c1(nnn(c1)C1CCN(CC(C)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-12(2)17-15(22)14-10-21(19-18-14)13-6-8-20(9-7-13)11-16(3,4)5/h10,12-13H,6-9,11H2,1-5H3,(H,17,22)
• InChIKey: CPAURQZYLKSVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2,2-dimethylpropyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4575969
• LogD (pH = 7.4): -0.10494248
• Log P: 1.9028898
• Molar Refractivity: 99.6823 cm^3
• Polarizability: 33.76537 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.38
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4