1-(carbamoylmethyl)-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-3-carboxamide

• ChemBase ID: 833632
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)NC(CNc1cc(Cl)ccc1)(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC(CNc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C18H27ClN4O2/c1-18(2,12-21-15-7-3-6-14(19)9-15)22-17(25)13-5-4-8-23(10-13)11-16(20)24/h3,6-7,9,13,21H,4-5,8,10-12H2,1-2H3,(H2,20,24)(H,22,25)
• InChIKey: KCXWRTKINHKNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{1-[(3-chlorophenyl)amino]-2-methylpropan-2-yl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-{2-[(3-chlorophenyl)amino]-1,1-dimethylethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946171
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8329379
• LogD (pH = 7.4): 0.77685076
• Log P: 1.0826571
• Molar Refractivity: 100.9863 cm^3
• Polarizability: 38.665485 Å^3
• Polar Surface Area: 87.46 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: 2.68
• LOG S: -4.16
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7