2-chloro-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase ID: 349527
• Molecular Formular: C18H25ClN4O3
• Molecular Mass: 380.8691
• Monoisotopic Mass: 380.16151836
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NCCN2C(=O)CCCC2)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H25ClN4O3/c1-2-8-20-17(25)14-12-13(6-7-15(14)19)22-18(26)21-9-11-23-10-4-3-5-16(23)24/h6-7,12H,2-5,8-11H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: QAPFICGCNZGYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 2-chloro-5-[({[2-(2-oxopiperidin-1-yl)ethyl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.976132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5758884
• LogD (pH = 7.4): 1.5758876
• Log P: 1.5758886
• Molar Refractivity: 102.3335 cm^3
• Polarizability: 38.18501 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.96
• LOG S: -3.65
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7