cyclopentyl 4-({methyl[(2-methylpyridin-4-yl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 491703
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(N(Cc1cc(ncc1)C)C)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(N(Cc1ccnc(c1)C)C)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H25N3O3/c1-15-13-16(11-12-22-15)14-24(2)21(26)23-18-9-7-17(8-10-18)20(25)27-19-5-3-4-6-19/h7-13,19H,3-6,14H2,1-2H3,(H,23,26)
• InChIKey: LWGTUSNCXQCMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-({methyl[(2-methylpyridin-4-yl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: cyclopentyl 4-({methyl[(2-methylpyridin-4-yl)methyl]carbamoyl}amino)benzoate
• Synonyms: cyclopentyl 4-[({methyl[(2-methylpyridin-4-yl)methyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.640064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9200253
• LogD (pH = 7.4): 3.3124142
• Log P: 3.3211124
• Molar Refractivity: 104.8768 cm^3
• Polarizability: 39.700253 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6