ethyl 4-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 448894
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)OCC)CCC(N2CC(Nc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-4-27-22(26)24-14-11-21(12-15-24)25-13-5-6-20(16-25)23-19-9-7-18(8-10-19)17(2)3/h7-10,17,20-21,23H,4-6,11-16H2,1-3H3
• InChIKey: HYBXMPXRZQQXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 3-[(4-isopropylphenyl)amino]-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15461326
• LogD (pH = 7.4): 1.6960406
• Log P: 3.4050417
• Molar Refractivity: 111.7674 cm^3
• Polarizability: 42.826473 Å^3
• Polar Surface Area: 44.81 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: 4.62
• LOG S: -6.02
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3