4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase ID: 402601
• Molecular Formular: C18H27ClN4O3
• Molecular Mass: 382.88498
• Monoisotopic Mass: 382.17716842
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)N)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C18H27ClN4O3/c1-22(2)10-7-21-18(25)13-3-4-16(15(19)11-13)26-14-5-8-23(9-6-14)12-17(20)24/h3-4,11,14H,5-10,12H2,1-2H3,(H2,20,24)(H,21,25)
• InChIKey: FIXTYPOUMPRXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC Traditional name: 4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-3-chloro-N-[2-(dimethylamino)ethyl]benzamide
• Synonyms: 4-{[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy}-3-chloro-N-[2-(dimethylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0614343
• LogD (pH = 7.4): -1.0408391
• Log P: 0.21042693
• Molar Refractivity: 102.6781 cm^3
• Polarizability: 39.551704 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -2.81
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8