methyl 4-{[2-(aminomethyl)piperidine-1-carbonyl]amino}-2-chlorobenzoate

• ChemBase ID: 404391
• Molecular Formular: C15H20ClN3O3
• Molecular Mass: 325.7906
• Monoisotopic Mass: 325.1193192
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C15H20ClN3O3/c1-22-14(20)12-6-5-10(8-13(12)16)18-15(21)19-7-3-2-4-11(19)9-17/h5-6,8,11H,2-4,7,9,17H2,1H3,(H,18,21)
• InChIKey: MFZBLBKZCWMGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8985603
• LogD (pH = 7.4): 0.2864446
• Log P: 2.0454338
• Molar Refractivity: 85.9832 cm^3
• Polarizability: 32.710728 Å^3
• Polar Surface Area: 84.66 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: 1.4
• LOG S: -2.77
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4