1-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 825560
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C2CCN(Cc3c(c(F)ccc3)OC)CC2)CCC(C(=O)O)CC1
• Canonical SMILES: COc1c(cccc1F)CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H27FN2O3/c1-25-18-15(3-2-4-17(18)20)13-21-9-7-16(8-10-21)22-11-5-14(6-12-22)19(23)24/h2-4,14,16H,5-13H2,1H3,(H,23,24)
• InChIKey: MYVDWDOGUFWAJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 1'-(3-fluoro-2-methoxybenzyl)-1,4'-bipiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.749635
• Log P: -0.7377759
• Molar Refractivity: 95.1133 cm^3
• Polarizability: 36.72581 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.020847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3809824

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -5.75
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1