1-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]cycloheptane-1-carboxamide

• ChemBase ID: 767112
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: C(=O)(NC1(C(=O)N)CCCCCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NC1(CCCCCC1)C(=O)N)C
• InChI: InChI=1S/C18H26FN3O2/c1-22(2)15(13-8-7-9-14(19)12-13)16(23)21-18(17(20)24)10-5-3-4-6-11-18/h7-9,12,15H,3-6,10-11H2,1-2H3,(H2,20,24)(H,21,23)
• InChIKey: UMKSIYNJZZBXQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]cycloheptane-1-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]cycloheptane-1-carboxamide
• Synonyms: 1-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.802944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1718172
• LogD (pH = 7.4): 2.2425942
• Log P: 2.3070445
• Molar Refractivity: 90.9277 cm^3
• Polarizability: 35.309746 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.4
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5