1-(carbamoylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]piperidine-4-carboxamide

• ChemBase ID: 421700
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: c1(C(CNC(=O)C2CCN(CC(=O)N)CC2)N(C)C)c(Cl)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C18H27ClN4O2/c1-22(2)16(14-5-3-4-6-15(14)19)11-21-18(25)13-7-9-23(10-8-13)12-17(20)24/h3-6,13,16H,7-12H2,1-2H3,(H2,20,24)(H,21,25)
• InChIKey: OASBMRNPNUXZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5631452
• LogD (pH = 7.4): 0.34798828
• Log P: 0.7579836
• Molar Refractivity: 100.1024 cm^3
• Polarizability: 39.043404 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.7
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7