1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase ID: 738486
• Molecular Formular: C17H23ClFNO2
• Molecular Mass: 327.8214232
• Monoisotopic Mass: 327.14013488
• SMILES: C(=O)(c1cc(cc(c1)F)Cl)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1cc(F)cc(c1)Cl)O)C
• InChI: InChI=1S/C17H23ClFNO2/c1-11(2)7-16(21)12-3-5-20(6-4-12)17(22)13-8-14(18)10-15(19)9-13/h8-12,16,21H,3-7H2,1-2H3
• InChIKey: HKCBPYWIDNCHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC Traditional name: 1-[1-(3-chloro-5-fluorobenzoyl)piperidin-4-yl]-3-methylbutan-1-ol
• Synonyms: 1-[1-(3-chloro-5-fluorobenzoyl)-4-piperidinyl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4673302
• LogD (pH = 7.4): 3.4673305
• Log P: 3.4673305
• Molar Refractivity: 86.5857 cm^3
• Polarizability: 33.0441 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.84
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4