1-cyclopentyl-4-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one

• ChemBase ID: 321327
• Molecular Formular: C21H34N4O4
• Molecular Mass: 406.51906
• Monoisotopic Mass: 406.25800559
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H34N4O4/c26-19-6-5-17(15-23(19)8-7-22-11-13-29-14-12-22)21(28)24-9-10-25(20(27)16-24)18-3-1-2-4-18/h17-18H,1-16H2
• InChIKey: ROZMSGBASVHGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• Synonyms: 1-cyclopentyl-4-({1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.43002
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6704444
• LogD (pH = 7.4): -0.8252371
• Log P: -0.7905893
• Molar Refractivity: 108.6951 cm^3
• Polarizability: 42.38984 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: 1.39
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5