N'1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'1-methylcyclopropane-1,1-dicarboxamide

• ChemBase ID: 579570
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: C1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)(CC1)C(=O)N
• Canonical SMILES: CN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C20H28FN3O2/c1-23(19(26)20(9-10-20)18(22)25)14-15-6-11-24(12-7-15)13-8-16-4-2-3-5-17(16)21/h2-5,15H,6-14H2,1H3,(H2,22,25)
• InChIKey: ZDIHKJXFXWGUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'1-methylcyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N'1-methylcyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N~1~-methyl-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.103495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.131728
• LogD (pH = 7.4): 0.61097234
• Log P: 1.7808675
• Molar Refractivity: 99.552 cm^3
• Polarizability: 38.192028 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.01
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7