3-(1-methylpiperidin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 639058
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H23N5OS/c1-18-8-3-2-4-11(18)5-6-12(19)14-7-9-20-13-10-15-17-16-13/h10-11H,2-9H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: IWTXVSIWIQZOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5591574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6070762
• LogD (pH = 7.4): -1.3624456
• Log P: -0.97924817
• Molar Refractivity: 82.407 cm^3
• Polarizability: 31.595972 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.06
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7