4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 396688
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)CCOC)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H21NO4/c1-21-10-8-15(18)17-9-2-3-14(11-17)12-4-6-13(7-5-12)16(19)20/h4-7,14H,2-3,8-11H2,1H3,(H,19,20)
• InChIKey: BMTBNQKPJOPECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.06726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.041655503
• LogD (pH = 7.4): -1.6325508
• Log P: 1.4866809
• Molar Refractivity: 79.3769 cm^3
• Polarizability: 30.41913 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.01
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5