2-[4-(1-methanesulfonylpyrrolidin-3-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 730625
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: S(=O)(=O)(N1CC(C2CCN(c3ncccn3)CC2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H22N4O2S/c1-21(19,20)18-10-5-13(11-18)12-3-8-17(9-4-12)14-15-6-2-7-16-14/h2,6-7,12-13H,3-5,8-11H2,1H3
• InChIKey: OGISSXAWPBUBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methanesulfonylpyrrolidin-3-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[4-(1-methanesulfonylpyrrolidin-3-yl)piperidin-1-yl]pyrimidine
• Synonyms: 2-{4-[1-(methylsulfonyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.0
• LOG S: -3.28
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 82.6562 cm^3
• Polarizability: 31.984476 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30170816
• LogD (pH = 7.4): 0.3039318
• Log P: 0.30396023