1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 466608
• Molecular Formular: C19H33N5O
• Molecular Mass: 347.49822
• Monoisotopic Mass: 347.2685107
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-21(2)9-5-12-24-15-8-20-19(24)17-6-13-23(14-7-17)18(25)16-22-10-3-4-11-22/h8,15,17H,3-7,9-14,16H2,1-2H3
• InChIKey: WNKWBIMJKXFDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethanone
• Synonyms: N,N-dimethyl-3-{2-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -6.328709
• LogD (pH = 7.4): -2.7337854
• Log P: 0.29093698
• Molar Refractivity: 102.2022 cm^3
• Polarizability: 39.328922 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.52
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7