N1,N1-dimethyl-N4-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-1,4-dicarboxamide

• ChemBase ID: 550998
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(CCCc3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c1-25(2)23(29)27-16-12-20(13-17-27)22(28)24-21-11-7-15-26(18-21)14-6-10-19-8-4-3-5-9-19/h3-5,8-9,20-21H,6-7,10-18H2,1-2H3,(H,24,28)
• InChIKey: WAYITNZSRXLGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1-dimethyl-N4-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1-dimethyl-N4-[1-(3-phenylpropyl)piperidin-3-yl]piperidine-1,4-dicarboxamide
• Synonyms: N~1~,N~1~-dimethyl-N~4~-[1-(3-phenylpropyl)-3-piperidinyl]-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.861293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9911765
• LogD (pH = 7.4): 0.74004585
• Log P: 1.9626266
• Molar Refractivity: 117.0291 cm^3
• Polarizability: 45.18027 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: 2.38
• LOG S: -4.1
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6