3-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile

• ChemBase ID: 706031
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)10-4-11-25-14-9-23-20(25)18-7-12-26(13-8-18)21(27)19-6-3-5-17(15-19)16-22/h3,5-6,9,14-15,18H,4,7-8,10-13H2,1-2H3
• InChIKey: CZHZSEKCXKKZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 3-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)benzonitrile
• Synonyms: 3-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3930688
• LogD (pH = 7.4): -0.56767756
• Log P: 1.7039117
• Molar Refractivity: 107.6243 cm^3
• Polarizability: 40.52877 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: 0.57
• LOG S: -2.62
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 6