3-(2-methoxyethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 822001
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: C1(C(=O)O)(CN(C/C=C/c2c(OC)cccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C/C=C/c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-23-14-11-19(18(21)22)10-6-13-20(15-19)12-5-8-16-7-3-4-9-17(16)24-2/h3-5,7-9H,6,10-15H2,1-2H3,(H,21,22)/b8-5+
• InChIKey: CMOQNAOLXHTTMM-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.341088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.071645945
• LogD (pH = 7.4): 0.06423478
• Log P: 0.0730725
• Molar Refractivity: 95.3923 cm^3
• Polarizability: 36.777782 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -6.02
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8