N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine

• ChemBase ID: 600427
• Molecular Formular: C16H29ClN4
• Molecular Mass: 312.88126
• Monoisotopic Mass: 312.20807463
• SMILES: n1(nc(c(c1C)Cl)C)CCNC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Cc1nn(c(c1Cl)C)CCNC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H29ClN4/c1-11-14(17)12(2)21(19-11)8-7-18-13-9-15(3,4)20-16(5,6)10-13/h13,18,20H,7-10H2,1-6H3
• InChIKey: FKJZFZAFESJFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,2,6,6-tetramethylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8228488
• LogD (pH = 7.4): -1.8416063
• Log P: 2.00974
• Molar Refractivity: 100.5022 cm^3
• Polarizability: 35.055412 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.96
• LOG S: -3.86
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 4