4-{1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 498838
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H32N4O3/c1-22-8-3-5-19(22)21(27)23-10-6-18(7-11-23)25-9-2-4-17(16-25)20(26)24-12-14-28-15-13-24/h3,5,8,17-18H,2,4,6-7,9-16H2,1H3
• InChIKey: XEFZWTLMXGCTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.215954
• LogD (pH = 7.4): -1.9412609
• Log P: 0.17253284
• Molar Refractivity: 108.8319 cm^3
• Polarizability: 41.518444 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.35
• LOG S: -3.04
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 3