2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 394755
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: c1(C(=O)NCc2ncccc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccccn1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H22ClN3O3/c1-14(25)24-10-7-17(8-11-24)27-19-6-5-15(21)12-18(19)20(26)23-13-16-4-2-3-9-22-16/h2-6,9,12,17H,7-8,10-11,13H2,1H3,(H,23,26)
• InChIKey: HOQBZJRTCVHUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3179388
• LogD (pH = 7.4): 1.3356771
• Log P: 1.3359087
• Molar Refractivity: 102.9569 cm^3
• Polarizability: 39.63926 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.43
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5