N4-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase ID: 696111
• Molecular Formular: C20H34N4O3
• Molecular Mass: 378.50896
• Monoisotopic Mass: 378.26309097
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(C(=O)N(C)C)CC2)C1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H34N4O3/c1-22(2)20(27)23-11-9-15(10-12-23)19(26)21-16-13-18(25)24(14-16)17-7-5-3-4-6-8-17/h15-17H,3-14H2,1-2H3,(H,21,26)
• InChIKey: ZODWXKIVOGFETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: N4-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• Synonyms: N~4~-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.508201
• LogD (pH = 7.4): 0.50820136
• Log P: 0.50820136
• Molar Refractivity: 103.5462 cm^3
• Polarizability: 40.174294 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.39
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3