2-(azepan-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 470885
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCCCCC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CN1CCCCCC1
• InChI: InChI=1S/C20H29N5OS/c26-19(14-23-8-3-1-2-4-9-23)24-10-5-17(6-11-24)20-21-7-12-25(20)13-18-15-27-16-22-18/h7,12,15-17H,1-6,8-11,13-14H2
• InChIKey: WMXNYHAYEYUGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(azepan-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9024947
• LogD (pH = 7.4): 0.4872354
• Log P: 1.5662078
• Molar Refractivity: 107.8185 cm^3
• Polarizability: 41.494 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: 1.68
• LOG S: -3.46
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5