1-[2-(piperidin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 639587
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H27N5OS/c25-19(21-11-14-13-26-18-7-2-1-6-16(14)18)17-12-24(23-22-17)10-8-15-5-3-4-9-20-15/h12-13,15,20H,1-11H2,(H,21,25)
• InChIKey: MWSIWXOJUUWXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperidin-2-ylethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.057300694
• LogD (pH = 7.4): 0.35961285
• Log P: 2.9979637
• Molar Refractivity: 115.4622 cm^3
• Polarizability: 39.29088 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.2
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6