1-[(3-fluorophenyl)methyl]-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 637768
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: N1(C(=O)CCC(C(=O)NCC(N2CCCC2)(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C21H30FN3O2/c1-21(2,25-10-3-4-11-25)15-23-20(27)17-8-9-19(26)24(14-17)13-16-6-5-7-18(22)12-16/h5-7,12,17H,3-4,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: YKDKLVDZZKKGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-N-[2-methyl-2-(1-pyrrolidinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.326146
• LogD (pH = 7.4): 0.26909912
• Log P: 1.8727896
• Molar Refractivity: 104.0065 cm^3
• Polarizability: 40.099773 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.33
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6