2-chloro-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]benzamide

• ChemBase ID: 458200
• Molecular Formular: C18H20ClN3O
• Molecular Mass: 329.8239
• Monoisotopic Mass: 329.12948996
• SMILES: c1(c(cc(c2ncc(CN3CCCCC3)cc2)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C18H20ClN3O/c19-16-10-14(5-6-15(16)18(20)23)17-7-4-13(11-21-17)12-22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12H2,(H2,20,23)
• InChIKey: FWDWDRJWVQMUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]benzamide
• IUPAC Traditional name: 2-chloro-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]benzamide
• Synonyms: 2-chloro-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11676694
• LogD (pH = 7.4): 1.5175365
• Log P: 3.035097
• Molar Refractivity: 93.2332 cm^3
• Polarizability: 36.939587 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.09
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4