2-chloro-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoic acid

• ChemBase ID: 824754
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: c1(cc(c2cc(C(N3CCCC3)C)ccc2)ccc1Cl)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1ccc(c(c1)C(=O)O)Cl)N1CCCC1
• InChI: InChI=1S/C19H20ClNO2/c1-13(21-9-2-3-10-21)14-5-4-6-15(11-14)16-7-8-18(20)17(12-16)19(22)23/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,23)
• InChIKey: LMVQOJVJFHAFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzoic acid
• Synonyms: 4-chloro-3'-(1-pyrrolidin-1-ylethyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.898001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9141237
• LogD (pH = 7.4): 1.9136398
• Log P: 1.9147011
• Molar Refractivity: 93.7577 cm^3
• Polarizability: 37.331043 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -5.26
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4