1-[(5-chlorothiophen-2-yl)methyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 727797
• Molecular Formular: C14H19ClN4OS
• Molecular Mass: 326.84486
• Monoisotopic Mass: 326.09680993
• SMILES: n1n(cc(n1)COC)C1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN4OS/c1-20-10-11-8-19(17-16-11)12-4-6-18(7-5-12)9-13-2-3-14(15)21-13/h2-3,8,12H,4-7,9-10H2,1H3
• InChIKey: JGFWLNQULVDXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)methyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(5-chlorothiophen-2-yl)methyl]-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[(5-chloro-2-thienyl)methyl]-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28505543
• LogD (pH = 7.4): 1.9731901
• Log P: 2.41168
• Molar Refractivity: 95.2816 cm^3
• Polarizability: 32.62155 Å^3
• Polar Surface Area: 43.18 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: 1.5
• LOG S: -1.85
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5