1-(1-benzothiophen-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 783362
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(nnn(c1)C1CN(Cc2sc3c(c2)cccc3)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1cc2c(s1)cccc2)N1CCCC1
• InChI: InChI=1S/C21H25N5OS/c27-21(25-10-3-4-11-25)19-15-26(23-22-19)17-7-5-9-24(13-17)14-18-12-16-6-1-2-8-20(16)28-18/h1-2,6,8,12,15,17H,3-5,7,9-11,13-14H2
• InChIKey: NQAKMOLFVAFKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(1-benzothien-2-ylmethyl)-3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36952493
• LogD (pH = 7.4): 2.0996072
• Log P: 3.3270166
• Molar Refractivity: 122.3263 cm^3
• Polarizability: 43.26178 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -4.33
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4