N'1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 698364
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: C1(CC1)(C(=O)NCc1c(N2CCN(c3c(OC)cccc3)CC2)nccc1)C(=O)N
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C22H27N5O3/c1-30-18-7-3-2-6-17(18)26-11-13-27(14-12-26)19-16(5-4-10-24-19)15-25-21(29)22(8-9-22)20(23)28/h2-7,10H,8-9,11-15H2,1H3,(H2,23,28)(H,25,29)
• InChIKey: KPKZCYHEGORNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786974
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0238905
• LogD (pH = 7.4): 1.6807976
• Log P: 1.7038188
• Molar Refractivity: 115.0118 cm^3
• Polarizability: 43.212414 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -3.55
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 6