1-(3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 836347
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H28N4O2/c1-14-19-7-11-21(14)12-16-5-9-20(10-6-16)18(24)17-4-3-8-22(13-17)15(2)23/h7,11,16-17H,3-6,8-10,12-13H2,1-2H3
• InChIKey: ZESHVJIYECQCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2274144
• LogD (pH = 7.4): -0.45904917
• Log P: -0.21475458
• Molar Refractivity: 92.734 cm^3
• Polarizability: 35.584087 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: -3.1
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3