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

• ChemBase ID: 720008
• Molecular Formular: C17H29N5S
• Molecular Mass: 335.51066
• Monoisotopic Mass: 335.21436695
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H29N5S/c1-2-8-20(7-1)13-15-14-22(19-18-15)17-3-9-21(10-4-17)16-5-11-23-12-6-16/h14,16-17H,1-13H2
• InChIKey: RAZMNYVINKGRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.823322
• LogD (pH = 7.4): -1.1242132
• Log P: 1.3283625
• Molar Refractivity: 108.7841 cm^3
• Polarizability: 37.726562 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.42
• LOG S: -1.0
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4