2-(azepan-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 526166
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCCCCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CN1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c28-21(18-25-12-5-1-2-6-13-25)26-14-8-19(9-15-26)22-24-11-16-27(22)17-20-7-3-4-10-23-20/h3-4,7,10-11,16,19H,1-2,5-6,8-9,12-15,17-18H2
• InChIKey: KQWCAQKRADQVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(azepan-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8780543
• LogD (pH = 7.4): 0.609262
• Log P: 1.6897426
• Molar Refractivity: 110.4532 cm^3
• Polarizability: 42.815887 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -2.36
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5