1-(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-ol

• ChemBase ID: 451455
• Molecular Formular: C22H33ClN2O3
• Molecular Mass: 408.96202
• Monoisotopic Mass: 408.21797061
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC(C)(C)C)CC3)cc2)Cl)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C22H33ClN2O3/c1-22(2,3)15-24-11-8-18(9-12-24)28-20-7-6-16(13-19(20)23)21(27)25-10-4-5-17(26)14-25/h6-7,13,17-18,26H,4-5,8-12,14-15H2,1-3H3
• InChIKey: QHLHZEUGULXLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13234466
• LogD (pH = 7.4): 1.3778559
• Log P: 3.1421843
• Molar Refractivity: 113.2947 cm^3
• Polarizability: 44.042812 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.61
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5