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

• ChemBase ID: 400300
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)(CC1)C(=O)N
• Canonical SMILES: CCN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-3-25(21(27)22(11-12-22)20(23)26)16-18-8-13-24(14-9-18)15-10-19-7-5-4-6-17(19)2/h4-7,18H,3,8-16H2,1-2H3,(H2,23,26)
• InChIKey: XICVATBCPHPSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.159237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81127834
• LogD (pH = 7.4): 0.6276287
• Log P: 2.508395
• Molar Refractivity: 109.1254 cm^3
• Polarizability: 42.125004 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.36
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7