N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 770698
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27ClN4O/c1-24-12-9-22-19(24)15-25-10-7-16(8-11-25)5-6-20(26)23-14-17-3-2-4-18(21)13-17/h2-4,9,12-13,16H,5-8,10-11,14-15H2,1H3,(H,23,26)
• InChIKey: JSUBHXDKEAYTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.77693 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.858494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5302861
• LogD (pH = 7.4): 2.1122596
• Log P: 2.544547
• Molar Refractivity: 105.4735 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.36