2,2-dimethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 848008
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCOC(C1)(C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c1-23(2)18-27(13-14-29-23)22(28)20-6-4-10-26(17-20)21-7-11-25(12-8-21)16-19-5-3-9-24-15-19/h3,5,9,15,20-21H,4,6-8,10-14,16-18H2,1-2H3
• InChIKey: JWFSIDUJSBITGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 2,2-dimethyl-4-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 3-[(2,2-dimethylmorpholin-4-yl)carbonyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5294166
• LogD (pH = 7.4): -1.6027573
• Log P: 1.0718552
• Molar Refractivity: 115.8699 cm^3
• Polarizability: 45.342163 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -2.43
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4