N-({1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 728437
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C17H23N5O/c1-14(23)19-10-15-4-7-22(8-5-15)17-3-2-16(11-20-17)12-21-9-6-18-13-21/h2-3,6,9,11,13,15H,4-5,7-8,10,12H2,1H3,(H,19,23)
• InChIKey: JKVNOWBFVJSXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64487046
• LogD (pH = 7.4): 0.6688599
• Log P: 0.7783791
• Molar Refractivity: 90.7509 cm^3
• Polarizability: 33.952335 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.32
• LOG S: -2.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5