3,5-dimethoxy-2-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase ID: 576339
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C18H28N2O4/c1-12(2)16-11-19(3)6-7-20(16)10-15-14(18(21)22)8-13(23-4)9-17(15)24-5/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,21,22)/t16-/m1/s1
• InChIKey: HAYPLUANWNXEFI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.295786
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3251167
• LogD (pH = 7.4): -0.33793578
• Log P: -0.32350537
• Molar Refractivity: 94.2478 cm^3
• Polarizability: 36.587227 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -3.45
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6