3-(prop-2-en-1-yl)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 712623
• Molecular Formular: C19H25NO6
• Molecular Mass: 363.4049
• Monoisotopic Mass: 363.16818753
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccc(c(c1OC)OC)OC)C(=O)O
• InChI: InChI=1S/C19H25NO6/c1-5-9-19(18(22)23)10-6-11-20(12-19)17(21)13-7-8-14(24-2)16(26-4)15(13)25-3/h5,7-8H,1,6,9-12H2,2-4H3,(H,22,23)
• InChIKey: MQSXVAUQFIQKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 2.1684062
• Molar Refractivity: 96.2944 cm^3
• Polarizability: 36.896835 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6048338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2777025
• LogD (pH = 7.4): -1.1729437

供应商提供(Chembridge)

• Log P: 2.8
• LOG S: -4.24
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1