1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 866057
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C22H32N4O/c1-18-23-13-16-25(18)14-6-8-22(27)26-15-5-4-7-21(26)20-11-9-19(10-12-20)17-24(2)3/h9-13,16,21H,4-8,14-15,17H2,1-3H3
• InChIKey: KYXKZPNGZUEAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: N,N-dimethyl-1-(4-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperidinyl}phenyl)methanamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7482803
• LogD (pH = 7.4): 0.6498126
• Log P: 2.4215865
• Molar Refractivity: 110.4723 cm^3
• Polarizability: 42.606297 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.8
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7