1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 488562
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(C2CN(C(=O)CCn3ncc(c3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C19H30N6O/c1-16-13-21-25(14-16)9-6-18(26)24-8-4-5-17(15-24)19-20-7-10-23(19)12-11-22(2)3/h7,10,13-14,17H,4-6,8-9,11-12,15H2,1-3H3
• InChIKey: QROLOSOFRFLDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(4-methylpyrazol-1-yl)propan-1-one
• Synonyms: N,N-dimethyl-2-(2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5424488
• LogD (pH = 7.4): -0.58685315
• Log P: 0.94245774
• Molar Refractivity: 114.3557 cm^3
• Polarizability: 39.334404 Å^3
• Polar Surface Area: 59.19 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: 0.79
• LOG S: -2.49
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 7