1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 636200
• Molecular Formular: C21H38N6O
• Molecular Mass: 390.56602
• Monoisotopic Mass: 390.31070987
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H38N6O/c1-19(2)12-15(13-20(3,4)24-19)11-18(28)26-9-7-16(8-10-26)27-14-17(23-25-27)21(5,6)22/h14-16,24H,7-13,22H2,1-6H3
• InChIKey: FQXSAMGEADXHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• Synonyms: 2-(1-{1-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8823576
• LogD (pH = 7.4): -2.9796534
• Log P: 1.1691837
• Molar Refractivity: 123.3198 cm^3
• Polarizability: 44.04885 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.44
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4