1-(3-chloro-5-fluorobenzoyl)-3-(3-methoxypropyl)piperidine

• ChemBase ID: 578277
• Molecular Formular: C16H21ClFNO2
• Molecular Mass: 313.7948432
• Monoisotopic Mass: 313.12448482
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C16H21ClFNO2/c1-21-7-3-5-12-4-2-6-19(11-12)16(20)13-8-14(17)10-15(18)9-13/h8-10,12H,2-7,11H2,1H3
• InChIKey: FMEQDAZVOITQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluorobenzoyl)-3-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-(3-chloro-5-fluorobenzoyl)-3-(3-methoxypropyl)piperidine
• Synonyms: 1-(3-chloro-5-fluorobenzoyl)-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.328909
• LogD (pH = 7.4): 3.328909
• Log P: 3.328909
• Molar Refractivity: 82.4465 cm^3
• Polarizability: 31.283241 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -3.39
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5