4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase ID: 774032
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(n2nnc(c2)COC)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H19N5O2S/c1-23-10-11-9-21(19-18-11)12-2-5-20(6-3-12)16(22)14-8-15-13(17-14)4-7-24-15/h4,7-9,12,17H,2-3,5-6,10H2,1H3
• InChIKey: SNZMIHHYXGFAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC Traditional name: 4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• Synonyms: 5-({4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.813434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9906452
• LogD (pH = 7.4): 0.989197
• Log P: 0.9906647
• Molar Refractivity: 102.61 cm^3
• Polarizability: 35.42144 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -3.1
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4