4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(furan-3-carbonyl)piperidine

• ChemBase ID: 530572
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(C(=O)c2cocc2)CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)n1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2)7-3-8-23(19)12-16-13-24(21-20-16)17-4-9-22(10-5-17)18(25)15-6-11-26-14-15/h6,11,13-14,17H,3-5,7-10,12H2,1-2H3
• InChIKey: LXGKMPYUHPHBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.90242785
• LogD (pH = 7.4): 0.83286554
• Log P: 1.3941683
• Molar Refractivity: 110.8431 cm^3
• Polarizability: 37.741302 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4