2-methoxy-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 367805
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCN2CCCC2)CCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-25-19-8-7-16(14-18(19)20(23)24)15-22-12-3-2-6-17(22)9-13-21-10-4-5-11-21/h7-8,14,17H,2-6,9-13,15H2,1H3,(H,23,24)
• InChIKey: AFKFSVIVWGJYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-methoxy-5-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1948752
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8481503
• LogD (pH = 7.4): -0.23904197
• Log P: 0.039122853
• Molar Refractivity: 100.5578 cm^3
• Polarizability: 38.860165 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.14
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7