2-(4-carbamoylpiperidin-1-yl)-2-(2-ethoxynaphthalen-1-yl)acetic acid

• ChemBase ID: 826646
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(N2CCC(C(=O)N)CC2)C(=O)O)c2c(ccc1OCC)cccc2
• Canonical SMILES: CCOc1ccc2c(c1C(N1CCC(CC1)C(=O)N)C(=O)O)cccc2
• InChI: InChI=1S/C20H24N2O4/c1-2-26-16-8-7-13-5-3-4-6-15(13)17(16)18(20(24)25)22-11-9-14(10-12-22)19(21)23/h3-8,14,18H,2,9-12H2,1H3,(H2,21,23)(H,24,25)
• InChIKey: QZGYGCLKJLHLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylpiperidin-1-yl)-2-(2-ethoxynaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (4-carbamoylpiperidin-1-yl)(2-ethoxynaphthalen-1-yl)acetic acid
• Synonyms: [4-(aminocarbonyl)piperidin-1-yl](2-ethoxy-1-naphthyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5431261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67054826
• LogD (pH = 7.4): -0.673317
• Log P: -0.67059875
• Molar Refractivity: 98.2967 cm^3
• Polarizability: 39.429646 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -5.85
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6