1-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 523556
• Molecular Formular: C16H24N6S
• Molecular Mass: 332.46696
• Monoisotopic Mass: 332.1783158
• SMILES: n1n(cc(n1)CN1C(c2nccs2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nnc(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C16H24N6S/c1-20-8-4-14(5-9-20)22-12-13(18-19-22)11-21-7-2-3-15(21)16-17-6-10-23-16/h6,10,12,14-15H,2-5,7-9,11H2,1H3
• InChIKey: DVLBCOAFNFHCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2796674
• LogD (pH = 7.4): -0.22512105
• Log P: 1.1440909
• Molar Refractivity: 103.2243 cm^3
• Polarizability: 35.40844 Å^3
• Polar Surface Area: 50.08 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: 0.1
• LOG S: -2.01
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4