4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azepan-4-ol

• ChemBase ID: 471232
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)c1ncccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C13H18N2O3/c16-10-13(18)5-3-8-15(9-6-13)12(17)11-4-1-2-7-14-11/h1-2,4,7,16,18H,3,5-6,8-10H2
• InChIKey: ILOVVVUNOMEKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-(2-pyridinylcarbonyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49151054
• LogD (pH = 7.4): -0.49149525
• Log P: -0.4914949
• Molar Refractivity: 66.9517 cm^3
• Polarizability: 25.70406 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.4
• LOG S: -1.14
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2