4-(2-methoxyphenoxy)-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 531330
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC2CNCCC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)CC1CCCNC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-6-2-3-7-17(16)25-19(18(22)23)8-11-21(12-9-19)14-15-5-4-10-20-13-15/h2-3,6-7,15,20H,4-5,8-14H2,1H3,(H,22,23)
• InChIKey: TYFPXZPXECVSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methoxyphenoxy)-1-(3-piperidinylmethyl)-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2100546
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4227502
• LogD (pH = 7.4): -1.6611255
• Log P: -1.0190256
• Molar Refractivity: 95.4355 cm^3
• Polarizability: 37.73552 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.23
• LOG S: -5.71
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6