3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 538081
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CN2CC(c3cc(C(=O)O)ccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H27N3O3/c1-20-8-10-22(11-9-20)18(23)14-21-7-3-6-17(13-21)15-4-2-5-16(12-15)19(24)25/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,24,25)
• InChIKey: MMWFYXRZJWNVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7729354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7304208
• LogD (pH = 7.4): -1.682924
• Log P: -1.7267623
• Molar Refractivity: 97.7032 cm^3
• Polarizability: 37.48021 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.5
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4