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

• ChemBase ID: 734582
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H25ClN4O/c1-23-13-10-21-18(23)14-24-11-8-15(9-12-24)6-7-19(25)22-17-5-3-2-4-16(17)20/h2-5,10,13,15H,6-9,11-12,14H2,1H3,(H,22,25)
• InChIKey: JAYRBBYKIKYAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8233815
• LogD (pH = 7.4): 2.4053533
• Log P: 2.8376424
• Molar Refractivity: 102.4193 cm^3
• Polarizability: 38.9425 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -4.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6