2-(2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 681107
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C18H27NO4/c1-2-8-18(14-20)9-5-10-19(13-18)11-15-6-3-4-7-16(15)23-12-17(21)22/h3-4,6-7,20H,2,5,8-14H2,1H3,(H,21,22)
• InChIKey: SWHXDPUNFBECRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (2-{[3-(hydroxymethyl)-3-propyl-1-piperidinyl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3835948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29577392
• LogD (pH = 7.4): -0.31529734
• Log P: -0.29453218
• Molar Refractivity: 89.1369 cm^3
• Polarizability: 35.03132 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -5.55
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 8