ethyl 4-({1-[4-(dimethylcarbamoyl)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 753437
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(C(=O)N(C)C)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-4-29-22(28)26-15-11-19(12-16-26)23-18-9-13-25(14-10-18)20-7-5-17(6-8-20)21(27)24(2)3/h5-8,18-19,23H,4,9-16H2,1-3H3
• InChIKey: QEFWGMDWNCZLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({1-[4-(dimethylcarbamoyl)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({1-[4-(dimethylcarbamoyl)phenyl]piperidin-4-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(1-{4-[(dimethylamino)carbonyl]phenyl}-4-piperidinyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9808874
• LogD (pH = 7.4): -1.5721982
• Log P: 1.2528398
• Molar Refractivity: 115.6093 cm^3
• Polarizability: 43.898327 Å^3
• Polar Surface Area: 65.12 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -5.14
• Polar Surface Area: 65.12 Å^2