1-(1-ethylpiperidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 508460
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-3-21-12-8-16(9-13-21)22-14-10-20(11-15-22,19(23)24)26-18-7-5-4-6-17(18)25-2/h4-7,16H,3,8-15H2,1-2H3,(H,23,24)
• InChIKey: ZTKBGKXBZXJLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethylpiperidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-ethylpiperidin-4-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1'-ethyl-4-(2-methoxyphenoxy)-1,4'-bipiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1685765
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7446601
• LogD (pH = 7.4): -1.2056345
• Log P: -1.0203644
• Molar Refractivity: 100.7596 cm^3
• Polarizability: 39.574467 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -6.41
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6