4-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 322349
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(Cc2nccc(c2)OC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-24-18-6-8-20-17(11-18)13-21-9-7-15(12-21)10-14-2-4-16(5-3-14)19(22)23/h2-6,8,11,15H,7,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: VKQSUHZEKIYHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 4-({1-[(4-methoxypyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.138855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06710564
• LogD (pH = 7.4): -0.13240445
• Log P: -0.059556186
• Molar Refractivity: 92.3496 cm^3
• Polarizability: 35.628693 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -3.87