N-[(6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide

• ChemBase ID: 405453
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: n1(c(ncc1)C1CCN(c2ncc(CNC(=O)C)cc2)CC1)Cc1cnccc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H26N6O/c1-17(29)25-14-18-4-5-21(26-15-18)27-10-6-20(7-11-27)22-24-9-12-28(22)16-19-3-2-8-23-13-19/h2-5,8-9,12-13,15,20H,6-7,10-11,14,16H2,1H3,(H,25,29)
• InChIKey: ZCYFDLWVLHVVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide
• Synonyms: N-[(6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3609059
• LogD (pH = 7.4): 1.2554811
• Log P: 1.4074634
• Molar Refractivity: 113.1045 cm^3
• Polarizability: 42.564167 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -1.88
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6