1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(dimethylamino)butan-1-one

• ChemBase ID: 388756
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCC(=O)N1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-23(2)13-7-11-20(26)24-14-6-10-19(17-24)21-22-12-15-25(21)16-18-8-4-3-5-9-18/h3-5,8-9,12,15,19H,6-7,10-11,13-14,16-17H2,1-2H3
• InChIKey: JKWUXOSQBKRHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(dimethylamino)butan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-4-(dimethylamino)butan-1-one
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-N,N-dimethyl-4-oxo-1-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8479865
• LogD (pH = 7.4): -0.041656494
• Log P: 2.2125897
• Molar Refractivity: 105.6897 cm^3
• Polarizability: 40.76592 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.55
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7