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

• ChemBase ID: 334064
• Molecular Formular: C21H33ClN2O3
• Molecular Mass: 396.95132
• Monoisotopic Mass: 396.21797061
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)O
• InChI: InChI=1S/C21H33ClN2O3/c1-5-16(25)13-23-20(26)15-6-7-19(18(22)12-15)27-17-8-10-24(11-9-17)14-21(2,3)4/h6-7,12,16-17,25H,5,8-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: PVOYIPOKAZJCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.117188685
• LogD (pH = 7.4): 1.626945
• Log P: 3.3920412
• Molar Refractivity: 110.1296 cm^3
• Polarizability: 42.928333 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -4.65
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7