propan-2-yl 2-chloro-5-[(3-methoxypiperidine-1-carbonyl)amino]benzoate

• ChemBase ID: 853333
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-11(2)24-16(21)14-9-12(6-7-15(14)18)19-17(22)20-8-4-5-13(10-20)23-3/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,22)
• InChIKey: UAJRBEWUQMVDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-[(3-methoxypiperidine-1-carbonyl)amino]benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(3-methoxypiperidine-1-carbonylamino)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(3-methoxypiperidin-1-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1242564
• LogD (pH = 7.4): 3.1242554
• Log P: 3.1242564
• Molar Refractivity: 93.6433 cm^3
• Polarizability: 35.56931 Å^3
• Polar Surface Area: 67.87 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: 2.78
• LOG S: -4.16
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5