1-[(5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]piperidine

• ChemBase ID: 646888
• Molecular Formular: C18H27N5S
• Molecular Mass: 345.50548
• Monoisotopic Mass: 345.19871689
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2scc(c2)CN2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H27N5S/c1-14-19-18(21-20-14)17-6-5-9-23(17)12-16-10-15(13-24-16)11-22-7-3-2-4-8-22/h10,13,17H,2-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: USLDWVGQLKEATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-[(5-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]piperidine
• Synonyms: 1-[(5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-3-thienyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.192534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7709844
• LogD (pH = 7.4): 1.7919782
• Log P: 2.3178413
• Molar Refractivity: 100.8871 cm^3
• Polarizability: 38.106354 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -1.88
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5