N-{[6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 830852
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(C2CN(c3ncc(CNC(=O)C)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(cn1)CNC(=O)C)C
• InChI: InChI=1S/C20H30N6O/c1-16(27)22-13-17-6-7-19(23-14-17)26-9-4-5-18(15-26)20-21-8-10-25(20)12-11-24(2)3/h6-8,10,14,18H,4-5,9,11-13,15H2,1-3H3,(H,22,27)
• InChIKey: YWVAFWUYQUDSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[6-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: N-{[6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-3-pyridinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.273761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.322626
• LogD (pH = 7.4): -0.5349083
• Log P: 1.0752147
• Molar Refractivity: 108.5139 cm^3
• Polarizability: 40.919563 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.95
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7