1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 563648
• Molecular Formular: C18H22ClNO5
• Molecular Mass: 367.82398
• Monoisotopic Mass: 367.11865049
• SMILES: C1(C(=O)O)(CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cc(Cl)ccc1OCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H22ClNO5/c1-2-6-18(17(23)24)7-3-8-20(12-18)10-13-9-14(19)4-5-15(13)25-11-16(21)22/h2,4-5,9H,1,3,6-8,10-12H2,(H,21,22)(H,23,24)
• InChIKey: FOSQMQCPFTWZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[2-(carboxymethoxy)-5-chlorobenzyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 2.92
• LOG S: -6.45

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 2.9993002
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4038666
• LogD (pH = 7.4): -2.8801584
• Log P: 0.19740495
• Molar Refractivity: 93.9283 cm^3
• Polarizability: 36.610485 Å^3
• Polar Surface Area: 87.07 Å^2