1-(carbamoylmethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase ID: 536920
• Molecular Formular: C16H21Cl2N3O3
• Molecular Mass: 374.26224
• Monoisotopic Mass: 373.09599691
• SMILES: C(=O)(NC(c1cc(cc(c1)Cl)Cl)CO)C1CCN(CC(=O)N)CC1
• Canonical SMILES: OCC(c1cc(Cl)cc(c1)Cl)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H21Cl2N3O3/c17-12-5-11(6-13(18)7-12)14(9-22)20-16(24)10-1-3-21(4-2-10)8-15(19)23/h5-7,10,14,22H,1-4,8-9H2,(H2,19,23)(H,20,24)
• InChIKey: JESPBZBBACUUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.007726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1826235
• LogD (pH = 7.4): 0.38178542
• Log P: 0.6532818
• Molar Refractivity: 93.1804 cm^3
• Polarizability: 36.410915 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.63
• LOG S: -2.47
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6