2-[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxy]acetic acid

• ChemBase ID: 634000
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(CN(Cc2ccc(OCC(=O)O)cc2)C)CCCC1)C
• Canonical SMILES: CN(CC1CCCCN1C)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-18(12-15-5-3-4-10-19(15)2)11-14-6-8-16(9-7-14)22-13-17(20)21/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,21)
• InChIKey: SNJANYTVUBZDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxyacetic acid
• Synonyms: [4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.097922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9005412
• LogD (pH = 7.4): -0.57556975
• Log P: -0.5776654
• Molar Refractivity: 86.9798 cm^3
• Polarizability: 34.09106 Å^3
• Polar Surface Area: 53.01 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: 2.16
• LOG S: -5.35
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7