1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 622351
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c1(nnn(c1)C1CN(Cc2sc3c(c2)cccc3)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H25N5OS/c1-14(2)21-20(26)18-13-25(23-22-18)16-7-5-9-24(11-16)12-17-10-15-6-3-4-8-19(15)27-17/h3-4,6,8,10,13-14,16H,5,7,9,11-12H2,1-2H3,(H,21,26)
• InChIKey: PWDFHYZQJGEOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5125749
• LogD (pH = 7.4): 2.2423754
• Log P: 3.470926
• Molar Refractivity: 119.056 cm^3
• Polarizability: 42.14873 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -4.95
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4