1-(3-{[(4-chloro-2,6-dimethylphenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide

• ChemBase ID: 522842
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: c1(NC(=O)NCCCN2CC(C(=O)N)CCC2)c(cc(cc1C)Cl)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)Cl)NCCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H27ClN4O2/c1-12-9-15(19)10-13(2)16(12)22-18(25)21-6-4-8-23-7-3-5-14(11-23)17(20)24/h9-10,14H,3-8,11H2,1-2H3,(H2,20,24)(H2,21,22,25)
• InChIKey: YVNQJIQXFLWKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(4-chloro-2,6-dimethylphenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-{[(4-chloro-2,6-dimethylphenyl)carbamoyl]amino}propyl)piperidine-3-carboxamide
• Synonyms: 1-[3-({[(4-chloro-2,6-dimethylphenyl)amino]carbonyl}amino)propyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937772
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0387613
• LogD (pH = 7.4): 0.475674
• Log P: 2.2326539
• Molar Refractivity: 102.3162 cm^3
• Polarizability: 38.49608 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6