2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase ID: 644884
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H30N4O/c1-24(2)20-9-4-3-8-19(20)22(27)25-13-10-18(11-14-25)21-23-12-15-26(21)16-17-6-5-7-17/h3-4,8-9,12,15,17-18H,5-7,10-11,13-14,16H2,1-2H3
• InChIKey: VUWSXQLWQRFYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC Traditional name: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• Synonyms: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4217134
• LogD (pH = 7.4): 3.0718791
• Log P: 3.102401
• Molar Refractivity: 109.9898 cm^3
• Polarizability: 41.267635 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.96
• LOG S: -3.55
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5