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

• ChemBase ID: 836536
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-7-17(14-21)13-16-3-5-18(6-4-16)19(23)24/h3-6,17H,7-15H2,1-2H3,(H,23,24)
• InChIKey: VIAGAWINOWHFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9453876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09842753
• LogD (pH = 7.4): -0.03771818
• Log P: -0.038324296
• Molar Refractivity: 100.1035 cm^3
• Polarizability: 38.800896 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: 2.92
• LOG S: -4.22
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6