2-({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase ID: 511970
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H26N4O2/c26-20(17-5-1-4-16(14-17)18-6-2-9-22-15-18)25-12-7-19(8-13-25)27-21-23-10-3-11-24-21/h1,3-5,10-11,14,18-19,22H,2,6-9,12-13,15H2
• InChIKey: BNTOFOGIBCOGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC Traditional name: 2-({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• Synonyms: 2-{[1-(3-piperidin-3-ylbenzoyl)piperidin-4-yl]oxy}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3543334
• LogD (pH = 7.4): -0.6110215
• Log P: 1.8617438
• Molar Refractivity: 104.8683 cm^3
• Polarizability: 40.05533 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.95
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4