4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine

• ChemBase ID: 545367
• Molecular Formular: C20H35N5
• Molecular Mass: 345.5254
• Monoisotopic Mass: 345.28924615
• SMILES: n1nc(cn1CC1CCN(CC(CN2CCCC2)(C)C)CC1)C1CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)Cn1nnc(c1)C1CC1)C
• InChI: InChI=1S/C20H35N5/c1-20(2,15-23-9-3-4-10-23)16-24-11-7-17(8-12-24)13-25-14-19(21-22-25)18-5-6-18/h14,17-18H,3-13,15-16H2,1-2H3
• InChIKey: DRIJEUZQRSSLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• IUPAC Traditional name: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• Synonyms: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.983907
• LogD (pH = 7.4): -0.47428668
• Log P: 2.87488
• Molar Refractivity: 114.763 cm^3
• Polarizability: 40.120434 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -2.69
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7