6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 397899
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: n1c(N2CCN(Cc3sccc3)CCC2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H19N3O2S/c20-16(21)14-5-1-6-15(17-14)19-8-3-7-18(9-10-19)12-13-4-2-11-22-13/h1-2,4-6,11H,3,7-10,12H2,(H,20,21)
• InChIKey: UZRSYEOKBNVMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5850921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08790125
• LogD (pH = 7.4): 0.30304152
• Log P: 0.29952472
• Molar Refractivity: 87.9454 cm^3
• Polarizability: 33.01119 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: 1.62
• LOG S: -2.9
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4