3-chloro-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase ID: 855008
• Molecular Formular: C23H35ClN2O4
• Molecular Mass: 438.988
• Monoisotopic Mass: 438.22853529
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC(OCC3)(C)C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H35ClN2O4/c1-23(2)15-17(8-12-29-23)16-26-10-6-19(7-11-26)30-21-5-4-18(14-20(21)24)22(27)25-9-13-28-3/h4-5,14,17,19H,6-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: RBDRSSKWIYFRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.92
• LOG S: -4.96
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.7979586
• LogD (pH = 7.4): 0.4697849
• Log P: 2.5927048
• Molar Refractivity: 120.1462 cm^3
• Polarizability: 46.661915 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.659846
• H Acceptors: 5
• H Donor: 1