{[2-(azocan-1-yl)pyridin-3-yl]methyl}(oxolan-3-ylmethyl)amine

• ChemBase ID: 397087
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: c1(N2CCCCCCC2)c(CNCC2COCC2)cccn1
• Canonical SMILES: C1CCCCN(CC1)c1ncccc1CNCC1COCC1
• InChI: InChI=1S/C18H29N3O/c1-2-4-10-21(11-5-3-1)18-17(7-6-9-20-18)14-19-13-16-8-12-22-15-16/h6-7,9,16,19H,1-5,8,10-15H2
• InChIKey: STCKVNWHJQVKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocan-1-yl)pyridin-3-yl]methyl}(oxolan-3-ylmethyl)amine
• IUPAC Traditional name: {[2-(azocan-1-yl)pyridin-3-yl]methyl}(oxolan-3-ylmethyl)amine
• Synonyms: 1-[2-(1-azocanyl)-3-pyridinyl]-N-(tetrahydro-3-furanylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39513963
• LogD (pH = 7.4): 0.93411535
• Log P: 2.774702
• Molar Refractivity: 91.8289 cm^3
• Polarizability: 35.27201 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -3.14
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5