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

• ChemBase ID: 583430
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: C1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H35N3O3/c1-18-5-2-3-6-20(18)16-26-12-8-19(9-13-26)15-27(17-21-7-4-14-30-21)23(29)24(10-11-24)22(25)28/h2-3,5-6,19,21H,4,7-17H2,1H3,(H2,25,28)
• InChIKey: BUCNMGAWLNKXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.073053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0109392
• LogD (pH = 7.4): 0.47331408
• Log P: 2.2815146
• Molar Refractivity: 117.8765 cm^3
• Polarizability: 45.84703 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -2.13