4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase ID: 729189
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: C1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C17H25N5S/c1-2-7-20(6-1)12-16-13-22(19-18-16)17-3-8-21(9-4-17)11-15-5-10-23-14-15/h5,10,13-14,17H,1-4,6-9,11-12H2
• InChIKey: FXICDDZYHJSXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine
• Synonyms: 4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]-1-(3-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5592082
• LogD (pH = 7.4): 0.71518743
• Log P: 1.9806174
• Molar Refractivity: 106.0494 cm^3
• Polarizability: 36.2696 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: 1.43
• LOG S: -1.83
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5