methyl 4-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-2-chlorobenzoate

• ChemBase ID: 472111
• Molecular Formular: C16H21ClN4O4
• Molecular Mass: 368.81534
• Monoisotopic Mass: 368.12513285
• SMILES: c1(c(cc(NC(=O)NC2CCN(CC(=O)N)CC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H21ClN4O4/c1-25-15(23)12-3-2-11(8-13(12)17)20-16(24)19-10-4-6-21(7-5-10)9-14(18)22/h2-3,8,10H,4-7,9H2,1H3,(H2,18,22)(H2,19,20,24)
• InChIKey: RNERHAZPMZAYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-2-chlorobenzoate
• IUPAC Traditional name: methyl 4-({[1-(carbamoylmethyl)piperidin-4-yl]carbamoyl}amino)-2-chlorobenzoate
• Synonyms: methyl 4-[({[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino}carbonyl)amino]-2-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0686648
• LogD (pH = 7.4): 0.27079633
• Log P: 0.4064552
• Molar Refractivity: 94.6824 cm^3
• Polarizability: 35.82273 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.55
• LOG S: -3.21
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6