methyl 4-({[2-(3-carbamoylpiperidin-1-yl)ethyl]carbamoyl}amino)-2-chlorobenzoate

• ChemBase ID: 495995
• Molecular Formular: C17H23ClN4O4
• Molecular Mass: 382.84192
• Monoisotopic Mass: 382.14078292
• SMILES: c1(c(cc(NC(=O)NCCN2CC(C(=O)N)CCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H23ClN4O4/c1-26-16(24)13-5-4-12(9-14(13)18)21-17(25)20-6-8-22-7-2-3-11(10-22)15(19)23/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,19,23)(H2,20,21,25)
• InChIKey: WBZUYIYWZFWTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[2-(3-carbamoylpiperidin-1-yl)ethyl]carbamoyl}amino)-2-chlorobenzoate
• IUPAC Traditional name: methyl 4-({[2-(3-carbamoylpiperidin-1-yl)ethyl]carbamoyl}amino)-2-chlorobenzoate
• Synonyms: methyl 4-{[({2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}amino)carbonyl]amino}-2-chlorobenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5950986
• LogD (pH = 7.4): 0.17475289
• Log P: 1.1493284
• Molar Refractivity: 99.3937 cm^3
• Polarizability: 37.64996 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.77
• LOG S: -3.5
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7