2-(3,4-dimethoxyphenyl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid

• ChemBase ID: 410925
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(C(C(=O)O)N(CCN2CCCCC2)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N(CCN1CCCCC1)C)C(=O)O
• InChI: InChI=1S/C18H28N2O4/c1-19(11-12-20-9-5-4-6-10-20)17(18(21)22)14-7-8-15(23-2)16(13-14)24-3/h7-8,13,17H,4-6,9-12H2,1-3H3,(H,21,22)
• InChIKey: QEYSPMZSZHSCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-{methyl[2-(piperidin-1-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: (3,4-dimethoxyphenyl)({methyl[2-(piperidin-1-yl)ethyl]amino})acetic acid
• Synonyms: (3,4-dimethoxyphenyl)[methyl(2-piperidin-1-ylethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2701546
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86766326
• LogD (pH = 7.4): -0.5805108
• Log P: -0.5861726
• Molar Refractivity: 93.5181 cm^3
• Polarizability: 36.615246 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -6.3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8