methyl 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]benzoate

• ChemBase ID: 361513
• Molecular Formular: C20H20FNO3
• Molecular Mass: 341.3761032
• Monoisotopic Mass: 341.14272173
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H20FNO3/c1-25-20(24)16-8-4-7-15(12-16)19(23)22-11-3-2-10-18(22)14-6-5-9-17(21)13-14/h4-9,12-13,18H,2-3,10-11H2,1H3
• InChIKey: RGUZKECYNYPANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]benzoate
• Synonyms: methyl 3-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0520234
• LogD (pH = 7.4): 4.0520234
• Log P: 4.0520234
• Molar Refractivity: 93.5963 cm^3
• Polarizability: 35.31978 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.52
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4