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

• ChemBase ID: 727063
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncccn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C20H31N5O2/c26-20(24-11-13-27-14-12-24)17-3-1-8-25(15-17)18-4-9-23(10-5-18)16-19-21-6-2-7-22-19/h2,6-7,17-18H,1,3-5,8-16H2
• InChIKey: MNBDIEONGBEEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.5627801
• LogD (pH = 7.4): -2.472508
• Log P: 0.0698598
• Molar Refractivity: 105.1448 cm^3
• Polarizability: 40.775204 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.79
• LOG S: -2.6
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4