3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase ID: 576935
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(C2CN(C(=O)c3cc(N(C)C)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)13-14-25-12-10-22-20(25)18-8-6-11-26(16-18)21(27)17-7-5-9-19(15-17)24(3)4/h5,7,9-10,12,15,18H,6,8,11,13-14,16H2,1-4H3
• InChIKey: UJPIWLHBYWVUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC Traditional name: 3-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• Synonyms: 3-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.440273
• LogD (pH = 7.4): 0.5224053
• Log P: 2.051807
• Molar Refractivity: 111.3119 cm^3
• Polarizability: 41.680367 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.99
• LOG S: -2.74
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6