{1-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol

• ChemBase ID: 586707
• Molecular Formular: C18H22FNO4
• Molecular Mass: 335.3699832
• Monoisotopic Mass: 335.15328641
• SMILES: C1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C18H22FNO4/c1-24-15-5-4-13(19)9-14(15)16(22)12-3-2-8-20(10-12)17(23)18(11-21)6-7-18/h4-5,9,12,21H,2-3,6-8,10-11H2,1H3
• InChIKey: CWEMHBZAKKGWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• IUPAC Traditional name: {1-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]cyclopropyl}methanol
• Synonyms: (5-fluoro-2-methoxyphenyl)(1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4403908
• LogD (pH = 7.4): 1.440391
• Log P: 1.440391
• Molar Refractivity: 86.6588 cm^3
• Polarizability: 33.263523 Å^3
• Polar Surface Area: 66.84 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: 1.42
• LOG S: -2.86
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5