ethyl 4-({1-[4-(2H-1,3-benzodioxole-5-amido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 666372
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(NC(=O)c4cc5c(OCO5)cc4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H34N4O5/c1-2-34-27(33)31-15-11-22(12-16-31)28-21-9-13-30(14-10-21)23-6-4-20(5-7-23)29-26(32)19-3-8-24-25(17-19)36-18-35-24/h3-8,17,21-22,28H,2,9-16,18H2,1H3,(H,29,32)
• InChIKey: SZDXHBXVPORXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1-[4-(2H-1,3-benzodioxole-5-amido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1-[4-(2H-1,3-benzodioxole-5-amido)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1-{4-[(1,3-benzodioxol-5-ylcarbonyl)amino]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646369
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56866574
• LogD (pH = 7.4): -0.15512896
• Log P: 2.6699657
• Molar Refractivity: 138.0379 cm^3
• Polarizability: 52.467995 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.79
• LOG S: -6.03
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 5