4-[(1-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}azetidin-3-yl)oxy]benzoic acid

• ChemBase ID: 854905
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H28N2O4/c1-14(2)21-9-7-15(8-10-21)11-19(23)22-12-18(13-22)26-17-5-3-16(4-6-17)20(24)25/h3-6,14-15,18H,7-13H2,1-2H3,(H,24,25)
• InChIKey: AAMOKQHYISQVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}azetidin-3-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-({1-[2-(1-isopropylpiperidin-4-yl)acetyl]azetidin-3-yl}oxy)benzoic acid
• Synonyms: 4-({1-[(1-isopropyl-4-piperidinyl)acetyl]-3-azetidinyl}oxy)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.354609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6977093
• LogD (pH = 7.4): -0.6774338
• Log P: -0.67536944
• Molar Refractivity: 99.2377 cm^3
• Polarizability: 38.558697 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.04
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6