1-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 694587
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C1(C(=O)O)(CN(Cc2c(cc(cc2)OC)OC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc(cc1OC)OC)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-4-8-18(17(20)21)9-5-10-19(13-18)12-14-6-7-15(22-2)11-16(14)23-3/h4,6-7,11H,1,5,8-10,12-13H2,2-3H3,(H,20,21)
• InChIKey: NSCCJFBMSJVABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(2,4-dimethoxybenzyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2626073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23778276
• LogD (pH = 7.4): 0.23268384
• Log P: 0.2390054
• Molar Refractivity: 89.5021 cm^3
• Polarizability: 34.844254 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -6.01
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7