5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 498775
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CC=C)(CO)CCC1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H25NO4/c1-3-7-18(13-20)8-4-9-19(12-18)11-14-5-6-16(23-2)15(10-14)17(21)22/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3,(H,21,22)
• InChIKey: WBGLKOZBEWSUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1987042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41798997
• LogD (pH = 7.4): -0.43743736
• Log P: -0.4173657
• Molar Refractivity: 90.3526 cm^3
• Polarizability: 34.76114 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.27
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7