1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)azepane

• ChemBase ID: 314566
• Molecular Formular: C17H31N5S
• Molecular Mass: 337.52654
• Monoisotopic Mass: 337.23001702
• SMILES: n1(c(nnc1SCCN1CCCCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCCC2)nnc1CC1CCNCC1
• InChI: InChI=1S/C17H31N5S/c1-21-16(14-15-6-8-18-9-7-15)19-20-17(21)23-13-12-22-10-4-2-3-5-11-22/h15,18H,2-14H2,1H3
• InChIKey: MUVKTXRRSTZOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)azepane
• IUPAC Traditional name: 1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethyl)azepane
• Synonyms: 1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4446297
• LogD (pH = 7.4): -2.3268344
• Log P: 1.8996054
• Molar Refractivity: 100.7706 cm^3
• Polarizability: 38.393795 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -2.23
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6