2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 678220
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H23N3O2S/c23-19(24)16-12-14-4-1-6-17(14)20-18(16)22-8-3-7-21(9-10-22)13-15-5-2-11-25-15/h2,5,11-12H,1,3-4,6-10,13H2,(H,23,24)
• InChIKey: ZOQJZZSNBGYKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4766977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.153182
• LogD (pH = 7.4): 0.78816384
• Log P: 0.7690074
• Molar Refractivity: 100.7748 cm^3
• Polarizability: 37.642555 Å^3
• Polar Surface Area: 56.67 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: 2.69
• LOG S: -4.1
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4