2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2-dimethyloxan-4-yl)benzamide

• ChemBase ID: 455067
• Molecular Formular: C21H29ClN2O4
• Molecular Mass: 408.91896
• Monoisotopic Mass: 408.1815851
• SMILES: c1(C(=O)NC2CC(OCC2)(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCOC(C1)(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29ClN2O4/c1-14(25)24-9-6-17(7-10-24)28-19-5-4-15(22)12-18(19)20(26)23-16-8-11-27-21(2,3)13-16/h4-5,12,16-17H,6-11,13H2,1-3H3,(H,23,26)
• InChIKey: YVBKIKUSCNLKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2-dimethyloxan-4-yl)benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2-dimethyloxan-4-yl)benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8096695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4059737
• LogD (pH = 7.4): 1.4059737
• Log P: 1.4059738
• Molar Refractivity: 108.5559 cm^3
• Polarizability: 41.974823 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -4.83
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4