N1,N1-dimethyl-N4-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-1,4-dicarboxamide

• ChemBase ID: 719385
• Molecular Formular: C25H40N4O2
• Molecular Mass: 428.6107
• Monoisotopic Mass: 428.31512654
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C25H40N4O2/c1-19(2)16-20-7-9-21(10-8-20)17-28-13-5-6-23(18-28)26-24(30)22-11-14-29(15-12-22)25(31)27(3)4/h7-10,19,22-23H,5-6,11-18H2,1-4H3,(H,26,30)
• InChIKey: XXLCOVPJLQOUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N4-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N4-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-1,4-dicarboxamide
• Synonyms: N~4~-[1-(4-isobutylbenzyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.747793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39652276
• LogD (pH = 7.4): 2.166038
• Log P: 2.9189744
• Molar Refractivity: 126.4649 cm^3
• Polarizability: 48.85981 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -4.51
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5