2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 635712
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H26N2O3/c1-15-5-3-7-19(16(15)2)20(21(24)25)23-11-8-18(9-12-23)26-14-17-6-4-10-22-13-17/h3-7,10,13,18,20H,8-9,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: CMQDXGXIJCAPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (2,3-dimethylphenyl)[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• Synonyms: (2,3-dimethylphenyl)[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4730624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31502885
• LogD (pH = 7.4): 0.36704266
• Log P: 0.36672798
• Molar Refractivity: 101.4442 cm^3
• Polarizability: 39.274635 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -5.34
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6