4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine

• ChemBase ID: 701246
• Molecular Formular: C19H35N5
• Molecular Mass: 333.5147
• Monoisotopic Mass: 333.28924615
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H35N5/c1-15(2)13-17-14-24(21-20-17)19-7-11-23(12-8-19)18-5-9-22(10-6-18)16(3)4/h14-16,18-19H,5-13H2,1-4H3
• InChIKey: JXAQSXCLOWHBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine
• IUPAC Traditional name: 1-(1-isopropylpiperidin-4-yl)-4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1'-isopropyl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0534093
• LogD (pH = 7.4): -0.48435035
• Log P: 2.4107192
• Molar Refractivity: 111.756 cm^3
• Polarizability: 39.00946 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -2.09
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 9