3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propane-1,2-diol

• ChemBase ID: 616170
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: N1(Cc2cnccc2)CCN(CC(O)CO)CCC1
• Canonical SMILES: OCC(CN1CCCN(CC1)Cc1cccnc1)O
• InChI: InChI=1S/C14H23N3O2/c18-12-14(19)11-17-6-2-5-16(7-8-17)10-13-3-1-4-15-9-13/h1,3-4,9,14,18-19H,2,5-8,10-12H2
• InChIKey: PITFALRDJOHCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propane-1,2-diol
• Synonyms: 3-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8763342
• LogD (pH = 7.4): -2.1579003
• Log P: -0.71638745
• Molar Refractivity: 75.6141 cm^3
• Polarizability: 29.562132 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: 0.58
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5