1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 538305
• Molecular Formular: C21H32N2O4
• Molecular Mass: 376.48978
• Monoisotopic Mass: 376.23620751
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(CC2CN(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC(C1)CN1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H32N2O4/c1-3-22-12-6-7-17(15-22)16-23-13-10-21(11-14-23,20(24)25)27-19-9-5-4-8-18(19)26-2/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,24,25)
• InChIKey: FHJJLUKHUOPFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1339192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6319742
• LogD (pH = 7.4): -0.9268897
• Log P: -0.50718665
• Molar Refractivity: 105.4788 cm^3
• Polarizability: 41.414047 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.16
• LOG S: -6.71
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7