3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile

• ChemBase ID: 584220
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(C2CN(C(=O)c3cc(C#N)ccc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)10-5-12-25-13-9-23-20(25)19-8-4-11-26(16-19)21(27)18-7-3-6-17(14-18)15-22/h3,6-7,9,13-14,19H,4-5,8,10-12,16H2,1-2H3
• InChIKey: CIRZWQDCZMHHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 3-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• Synonyms: 3-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2234576
• LogD (pH = 7.4): -0.41002992
• Log P: 1.859819
• Molar Refractivity: 107.4703 cm^3
• Polarizability: 40.52867 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.66
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 6