methyl 2-chloro-5-{[4-(hydroxymethyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase ID: 681904
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: C(=O)(N1CCC(CC1)CO)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: OCC1CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)OC)Cl
• InChI: InChI=1S/C15H19ClN2O4/c1-22-14(20)12-8-11(2-3-13(12)16)17-15(21)18-6-4-10(9-19)5-7-18/h2-3,8,10,19H,4-7,9H2,1H3,(H,17,21)
• InChIKey: UQXJSHUQWRNMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-{[4-(hydroxymethyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-chloro-5-[4-(hydroxymethyl)piperidine-1-carbonylamino]benzoate
• Synonyms: methyl 2-chloro-5-({[4-(hydroxymethyl)piperidin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.045471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7109448
• LogD (pH = 7.4): 1.7109438
• Log P: 1.7109448
• Molar Refractivity: 84.7635 cm^3
• Polarizability: 31.84264 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.0
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4