6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 506987
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1c(N2CCN(CCC2)CCCc2ccccc2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(25)18-10-4-11-19(21-18)23-14-6-13-22(15-16-23)12-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11H,5-6,9,12-16H2,(H,24,25)
• InChIKey: YBBJEYAIIXASKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5884299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.715736
• LogD (pH = 7.4): 1.1254479
• Log P: 1.1201552
• Molar Refractivity: 100.4115 cm^3
• Polarizability: 37.949036 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.22
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6