2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 500207
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(N2CCCC2)C)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15(22-9-3-4-10-22)17-7-11-21(12-8-17)14-16-5-6-19(25-2)18(13-16)20(23)24/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: VIIRJRJSLZJGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-methoxy-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2229722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6829731
• LogD (pH = 7.4): -0.9080583
• Log P: -0.07024929
• Molar Refractivity: 100.549 cm^3
• Polarizability: 38.860165 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.01
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6