2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase ID: 413985
• Molecular Formular: C26H34ClN3O2
• Molecular Mass: 456.02006
• Monoisotopic Mass: 455.23395502
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H34ClN3O2/c1-26(2)18-23(12-15-32-26)28-22-10-13-30(14-11-22)24-8-6-21(7-9-24)29-25(31)17-19-4-3-5-20(27)16-19/h3-9,16,22-23,28H,10-15,17-18H2,1-2H3,(H,29,31)
• InChIKey: YUEUYBQNNYOQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide
• Synonyms: 2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.49296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81881595
• LogD (pH = 7.4): 1.1895437
• Log P: 4.0594807
• Molar Refractivity: 132.5652 cm^3
• Polarizability: 50.659832 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -6.63
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6