4-{1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 476694
• Molecular Formular: C20H34N4O3
• Molecular Mass: 378.50896
• Monoisotopic Mass: 378.26309097
• SMILES: C(=O)(N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H34N4O3/c25-19(21-12-14-27-15-13-21)17-4-3-9-24(16-17)18-5-10-23(11-6-18)20(26)22-7-1-2-8-22/h17-18H,1-16H2
• InChIKey: UBTXBSYRMXZPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 3-(morpholin-4-ylcarbonyl)-1'-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7617354
• LogD (pH = 7.4): -2.4502327
• Log P: -0.38559884
• Molar Refractivity: 104.6395 cm^3
• Polarizability: 40.448563 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -3.0
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2