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

• ChemBase ID: 365435
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(Cc2nccc(c2)OC)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-24-18-5-7-20-17(11-18)13-21-8-6-15(12-21)9-14-3-2-4-16(10-14)19(22)23/h2-5,7,10-11,15H,6,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: SDJZDKLJVVSUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0062275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07376092
• LogD (pH = 7.4): -0.14416447
• Log P: -0.068783976
• Molar Refractivity: 92.3496 cm^3
• Polarizability: 35.628628 Å^3
• Polar Surface Area: 62.66 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: -3.87
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6