N-tert-butyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide

• ChemBase ID: 621794
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)NC(C)(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H23ClN2O2/c1-17(2,3)19-16(22)20-9-5-7-13(11-20)15(21)12-6-4-8-14(18)10-12/h4,6,8,10,13H,5,7,9,11H2,1-3H3,(H,19,22)
• InChIKey: JHSJZWLIXAUUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-tert-butyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide
• Synonyms: N-(tert-butyl)-3-(3-chlorobenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.333593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9484556
• LogD (pH = 7.4): 2.9484558
• Log P: 2.9484558
• Molar Refractivity: 88.4881 cm^3
• Polarizability: 34.128742 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.72
• LOG S: -5.35
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3