propan-2-yl 3-{[2-(aminomethyl)piperidine-1-carbonyl]amino}-4-chlorobenzoate

• ChemBase ID: 711308
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11(2)24-16(22)12-6-7-14(18)15(9-12)20-17(23)21-8-4-3-5-13(21)10-19/h6-7,9,11,13H,3-5,8,10,19H2,1-2H3,(H,20,23)
• InChIKey: FMOZSWOFBVIAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-{[2-(aminomethyl)piperidine-1-carbonyl]amino}-4-chlorobenzoate
• IUPAC Traditional name: isopropyl 3-[2-(aminomethyl)piperidine-1-carbonylamino]-4-chlorobenzoate
• Synonyms: isopropyl 3-({[2-(aminomethyl)piperidin-1-yl]carbonyl}amino)-4-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12517002
• LogD (pH = 7.4): 1.0598545
• Log P: 2.818817
• Molar Refractivity: 95.1506 cm^3
• Polarizability: 36.372746 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.01
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5