N-(pyridin-2-ylmethyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 313787
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)ncccn1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)c1ncccn1)NCc1ccccn1
• InChI: InChI=1S/C22H23N5O2/c28-21(26-16-18-6-1-2-10-23-18)17-5-3-7-20(15-17)29-19-8-13-27(14-9-19)22-24-11-4-12-25-22/h1-7,10-12,15,19H,8-9,13-14,16H2,(H,26,28)
• InChIKey: MTERSLAPIDRZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(pyridin-2-ylmethyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1311526
• LogD (pH = 7.4): 2.1511059
• Log P: 2.1513655
• Molar Refractivity: 110.9897 cm^3
• Polarizability: 41.796715 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -2.63
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6