5-propyl-4-{4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 749777
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(N2CCC(N3CC(OCc4cnccc4)CCC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H33N5O/c1-2-5-20-15-25-18-26-23(20)27-12-8-21(9-13-27)28-11-4-7-22(16-28)29-17-19-6-3-10-24-14-19/h3,6,10,14-15,18,21-22H,2,4-5,7-9,11-13,16-17H2,1H3
• InChIKey: VITHUBPRCZQEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-4-{4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 5-propyl-4-{4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 1'-(5-propylpyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.25108498
• LogD (pH = 7.4): 1.4882964
• Log P: 3.1069913
• Molar Refractivity: 117.8691 cm^3
• Polarizability: 44.83257 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.8
• LOG S: -2.17
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7