3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-ethoxy-2-hydroxypropyl)benzamide

• ChemBase ID: 348500
• Molecular Formular: C22H35ClN2O4
• Molecular Mass: 426.9773
• Monoisotopic Mass: 426.22853529
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)O
• InChI: InChI=1S/C22H35ClN2O4/c1-5-28-14-17(26)13-24-21(27)16-6-7-20(19(23)12-16)29-18-8-10-25(11-9-18)15-22(2,3)4/h6-7,12,17-18,26H,5,8-11,13-15H2,1-4H3,(H,24,27)
• InChIKey: GRUYDEODRINIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-ethoxy-2-hydroxypropyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-ethoxy-2-hydroxypropyl)benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(3-ethoxy-2-hydroxypropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45230824
• LogD (pH = 7.4): 1.0574493
• Log P: 2.8225431
• Molar Refractivity: 116.6491 cm^3
• Polarizability: 45.47554 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.19
• LOG S: -4.74
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8