4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzoic acid

• ChemBase ID: 599795
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N2O3/c1-12-4-2-3-9-19(12)15-10-18(11-15)16(20)13-5-7-14(8-6-13)17(21)22/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,22)
• InChIKey: MZKHKSCHNYQZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzoic acid
• IUPAC Traditional name: 4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzoic acid
• Synonyms: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6581087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6185401
• LogD (pH = 7.4): -0.7134163
• Log P: -0.61823964
• Molar Refractivity: 84.4671 cm^3
• Polarizability: 32.137833 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.01
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3