1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)azepane

• ChemBase ID: 559960
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(n(ccn1)CCOC)CN1CCC(N2CCCCCC2)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)N1CCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-23-15-14-22-13-8-19-18(22)16-20-11-6-17(7-12-20)21-9-4-2-3-5-10-21/h8,13,17H,2-7,9-12,14-16H2,1H3
• InChIKey: CWNASGOETCRFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)azepane
• IUPAC Traditional name: 1-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)azepane
• Synonyms: 1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6322782
• LogD (pH = 7.4): -1.7738837
• Log P: 1.3677804
• Molar Refractivity: 95.0168 cm^3
• Polarizability: 36.972 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.48
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6