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

• ChemBase ID: 340265
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCCCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c28-21(18-25-12-3-1-2-4-13-25)26-14-7-20(8-15-26)22-24-11-16-27(22)17-19-5-9-23-10-6-19/h5-6,9-11,16,20H,1-4,7-8,12-15,17-18H2
• InChIKey: QIXMCZMQKDYXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1350513
• LogD (pH = 7.4): 0.5234041
• Log P: 1.6082708
• Molar Refractivity: 110.9754 cm^3
• Polarizability: 42.813366 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