4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase ID: 580879
• Molecular Formular: C17H31N5S
• Molecular Mass: 337.52654
• Monoisotopic Mass: 337.23001702
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)CN1CCCC1)C
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H31N5S/c1-20-16(14-22-8-3-4-9-22)18-19-17(20)15-6-11-21(12-7-15)10-5-13-23-2/h15H,3-14H2,1-2H3
• InChIKey: YAQIUHFVLCZURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC Traditional name: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• Synonyms: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6294944
• LogD (pH = 7.4): -0.6523115
• Log P: 1.1562878
• Molar Refractivity: 101.5407 cm^3
• Polarizability: 38.381306 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.4
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7