4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(2E)-2-methylpent-2-en-1-yl]piperidine

• ChemBase ID: 792870
• Molecular Formular: C20H35N5
• Molecular Mass: 345.5254
• Monoisotopic Mass: 345.28924615
• SMILES: n1n(cc(n1)CN1CC(CC1)(C)C)C1CCN(C/C(=C/CC)/C)CC1
• Canonical SMILES: CC/C=C(/CN1CCC(CC1)n1nnc(c1)CN1CCC(C1)(C)C)\C
• InChI: InChI=1S/C20H35N5/c1-5-6-17(2)13-23-10-7-19(8-11-23)25-15-18(21-22-25)14-24-12-9-20(3,4)16-24/h6,15,19H,5,7-14,16H2,1-4H3/b17-6+
• InChIKey: SEAGIWIHWHBJNM-UBKPWBPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(2E)-2-methylpent-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-[(2E)-2-methylpent-2-en-1-yl]piperidine
• Synonyms: 4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-[(2E)-2-methylpent-2-en-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0053914
• LogD (pH = 7.4): 1.220622
• Log P: 3.0244908
• Molar Refractivity: 116.9199 cm^3
• Polarizability: 40.68983 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -3.5
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 10