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

• ChemBase ID: 502087
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(C2CN(C(=O)CN3C(=O)CCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-22(2)10-6-13-23-14-9-21-20(23)17-7-5-12-24(15-17)19(27)16-25-11-4-3-8-18(25)26/h9,14,17H,3-8,10-13,15-16H2,1-2H3
• InChIKey: ISMSTEWRNALXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]piperidin-2-one
• Synonyms: 1-[2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47219
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.1437654
• LogD (pH = 7.4): -2.3303363
• Log P: -0.060487073
• Molar Refractivity: 106.2747 cm^3
• Polarizability: 40.862564 Å^3
• Polar Surface Area: 61.68 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: 0.38
• LOG S: -2.26
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 7