1-(3-chlorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 570600
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H22ClN3O/c1-14-20-9-12-21(14)11-8-17-7-2-3-10-22(17)18(23)15-5-4-6-16(19)13-15/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3
• InChIKey: KGXPKQXMGUVENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(3-chlorobenzoyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• Synonyms: 1-(3-chlorobenzoyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8624974
• LogD (pH = 7.4): 2.6304233
• Log P: 2.8753674
• Molar Refractivity: 92.7934 cm^3
• Polarizability: 35.363323 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.14
• LOG S: -3.45
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4