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

• ChemBase ID: 410722
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C25H38N4O3/c1-2-32-25(31)29-17-13-22(14-18-29)26-21-11-15-28(16-12-21)23-9-7-20(8-10-23)27-24(30)19-5-3-4-6-19/h7-10,19,21-22,26H,2-6,11-18H2,1H3,(H,27,30)
• InChIKey: VOBLHLFDDQRYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37752444
• LogD (pH = 7.4): 0.03638617
• Log P: 2.8614914
• Molar Refractivity: 128.2017 cm^3
• Polarizability: 48.89641 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -6.54
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5