4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)azepan-4-ol

• ChemBase ID: 328010
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(Cc2ccncc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C13H20N2O2/c16-11-13(17)4-1-8-15(9-5-13)10-12-2-6-14-7-3-12/h2-3,6-7,16-17H,1,4-5,8-11H2
• InChIKey: BNCOVEHUPVKKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-(4-pyridinylmethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1210747
• LogD (pH = 7.4): -1.3703341
• Log P: -0.23394088
• Molar Refractivity: 66.9946 cm^3
• Polarizability: 26.19342 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: 0.63
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3