1-[(4-chlorophenyl)methyl]-5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 781645
• Molecular Formular: C22H27ClN4O2
• Molecular Mass: 414.92838
• Monoisotopic Mass: 414.1822538
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cn3cncc3)CC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H27ClN4O2/c23-20-4-1-17(2-5-20)14-27-15-19(3-6-21(27)28)22(29)26-10-7-18(8-11-26)13-25-12-9-24-16-25/h1-2,4-5,9,12,16,18-19H,3,6-8,10-11,13-15H2
• InChIKey: XNIJIJFUXKRYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(4-chlorobenzyl)-5-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2792752
• LogD (pH = 7.4): 1.7434807
• Log P: 1.811904
• Molar Refractivity: 113.065 cm^3
• Polarizability: 43.436565 Å^3
• Polar Surface Area: 58.44 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: 1.77
• LOG S: -3.26
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5