3-chloro-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenol

• ChemBase ID: 715785
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1(c(cc(cc1)O)Cl)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Oc1ccc(c(c1)Cl)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22ClN3O/c19-18-11-17(23)5-4-16(18)14-22-8-2-7-21(9-10-22)13-15-3-1-6-20-12-15/h1,3-6,11-12,23H,2,7-10,13-14H2
• InChIKey: OOFIKQVFKVSLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenol
• IUPAC Traditional name: 3-chloro-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}phenol
• Synonyms: 3-chloro-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.939519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24007858
• LogD (pH = 7.4): 1.5167329
• Log P: 2.0895174
• Molar Refractivity: 94.7576 cm^3
• Polarizability: 36.705143 Å^3
• Polar Surface Area: 39.6 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: 1.84
• LOG S: -0.3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4