3-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 351979
• Molecular Formular: C20H21ClFNO2
• Molecular Mass: 361.8376432
• Monoisotopic Mass: 361.12448482
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C20H21ClFNO2/c21-15-8-10-18(19(22)13-15)20(25)23-11-2-1-5-16(23)9-7-14-4-3-6-17(24)12-14/h3-4,6,8,10,12-13,16,24H,1-2,5,7,9,11H2
• InChIKey: QXKABBNXJCCFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 3-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 3-{2-[1-(4-chloro-2-fluorobenzoyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.082209
• LogD (pH = 7.4): 5.07856
• Log P: 5.082256
• Molar Refractivity: 97.7127 cm^3
• Polarizability: 37.07071 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.16
• LOG S: -3.96
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4